2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane

C22H37F3O — CID 118592218

IUPAC2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane
SMILESCCCOC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)C(F)C1F
InChIInChI=1S/C22H37F3O/c1-3-12-26-20-11-10-18(21(24)22(20)25)16-8-9-17(19(23)13-16)15-6-4-14(2)5-7-15/h14-22H,3-13H2,1-2H3
InChIKeyOHJUUUUPFIWWHV-UHFFFAOYSA-N
MW374.53 g/mol
LogP6.45
Rot. Bonds5

About 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane

2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane (PubChem CID 118592218) has the molecular formula C22H37F3O and a molecular weight of 374.53 g/mol. Its IUPAC name is 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane
PubChem CID118592218
Molecular FormulaC22H37F3O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane
SMILESCCCOC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)C(F)C1F
InChIInChI=1S/C22H37F3O/c1-3-12-26-20-11-10-18(21(24)22(20)25)16-8-9-17(19(23)13-16)15-6-4-14(2)5-7-15/h14-22H,3-13H2,1-2H3
InChIKeyOHJUUUUPFIWWHV-UHFFFAOYSA-N
XLogP6.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118592236
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane
CID 118181664
2,3-difluoro-1-(3-fluoro-4-propoxycyclohexyl)-4-methoxycyclohexane
CID 118181680
2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane
CID 118181731
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181725
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
1-[4-(1,1-difluoropropyl)cyclohexyl]-2,3-difluoro-4-propoxycyclohexane
CID 118971036
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
CID 90437547
1-(4-ethoxy-3-fluorocyclohexyl)-2,3-difluoro-4-methoxycyclohexane
CID 118181702
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 89094542

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane?
The IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane (CID 118592218) is 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane.
What is the SMILES notation for 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane?
The canonical SMILES for 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane is CCCOC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane?
The InChIKey is OHJUUUUPFIWWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O/c1-3-12-26-20-11-10-18(21(24)22(20)25)16-8-9-17(19(23)13-16)15-6-4-14(2)5-7-15/h14-22H,3-13H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane?
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane has a molecular weight of 374.53 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane is sourced from PubChem (CID 118592218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).