1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate

C63H122F10O10 — CID 161363059

IUPAC1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate
SMILESC=CC1CCC(C2CCC(C3CCC(OC)C(F)C3F)CC2)CC1.CC1CCC(C2CCC(OCF)CC2)CC1.COC1CCC(F)C(F)C1F.COC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H34F4O2.C21H34F2O.C14H25FO.C7H11F3O.5H2O.4H2/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(24,25)27-18-12-11-17(26-2)19(22)20(18)23;1-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-13-19(24-2)21(23)20(18)22;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-11-5-3-2-4(8)6(9)7(5)10;;;;;;;;;/h13-20H,3-12H2,1-2H3;3,14-21H,1,4-13H2,2H3;11-14H,2-10H2,1H3;4-7H,2-3H2,1H3;5*1H2;4*1H
InChIKeyZSGRLZGXWGVQDV-UHFFFAOYSA-N
MW1229.64 g/mol
LogP14.95
Rot. Bonds13

About 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate

1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate (PubChem CID 161363059) has the molecular formula C63H122F10O10 and a molecular weight of 1229.64 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate.

Molecular Properties

Compound Name1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate
PubChem CID161363059
Molecular FormulaC63H122F10O10
Molecular Weight1229.64 g/mol
Exact Mass1228.89
IUPAC Name1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate
SMILESC=CC1CCC(C2CCC(C3CCC(OC)C(F)C3F)CC2)CC1.CC1CCC(C2CCC(OCF)CC2)CC1.COC1CCC(F)C(F)C1F.COC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H34F4O2.C21H34F2O.C14H25FO.C7H11F3O.5H2O.4H2/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(24,25)27-18-12-11-17(26-2)19(22)20(18)23;1-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-13-19(24-2)21(23)20(18)22;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-11-5-3-2-4(8)6(9)7(5)10;;;;;;;;;/h13-20H,3-12H2,1-2H3;3,14-21H,1,4-13H2,2H3;11-14H,2-10H2,1H3;4-7H,2-3H2,1H3;5*1H2;4*1H
InChIKeyZSGRLZGXWGVQDV-UHFFFAOYSA-N
XLogP14.95
TPSA203.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.64
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate?
The IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate (CID 161363059) is 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate.
What is the SMILES notation for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate?
The canonical SMILES for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate is C=CC1CCC(C2CCC(C3CCC(OC)C(F)C3F)CC2)CC1.CC1CCC(C2CCC(OCF)CC2)CC1.COC1CCC(F)C(F)C1F.COC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate?
The InChIKey is ZSGRLZGXWGVQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F4O2.C21H34F2O.C14H25FO.C7H11F3O.5H2O.4H2/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(24,25)27-18-12-11-17(26-2)19(22)20(18)23;1-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-13-19(24-2)21(23)20(18)22;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-11-5-3-2-4(8)6(9)7(5)10;;;;;;;;;/h13-20H,3-12H2,1-2H3;3,14-21H,1,4-13H2,2H3;11-14H,2-10H2,1H3;4-7H,2-3H2,1H3;5*1H2;4*1H.
What are the key properties of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate?
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate has a molecular weight of 1229.64 g/mol, XLogP of 14.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate is sourced from PubChem (CID 161363059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).