(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen

C20H30F2O2 — CID 161466235

IUPAC(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
SMILESCC1CCC(C2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C20H26F2O2.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-17-10-11-18(21)19(22)12-17;;/h10-16H,2-9H2,1H3;2*1H
InChIKeyWCLYHHJOMWICBD-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.99
Rot. Bonds3

About (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen

(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen (PubChem CID 161466235) has the molecular formula C20H30F2O2 and a molecular weight of 340.45 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
PubChem CID161466235
Molecular FormulaC20H30F2O2
Molecular Weight340.45 g/mol
Exact Mass340.22
IUPAC Name(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
SMILESCC1CCC(C2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C20H26F2O2.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-17-10-11-18(21)19(22)12-17;;/h10-16H,2-9H2,1H3;2*1H
InChIKeyWCLYHHJOMWICBD-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159773251
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 158900072
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
methane;[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162132336
[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 162547970
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 20654468
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen
CID 159912383
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
[4-(cyclopropanecarbonyloxy)-2-fluorophenyl]boronic acid
CID 174763005

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen?
The IUPAC name of (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen (CID 161466235) is (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen.
What is the SMILES notation for (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen?
The canonical SMILES for (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen is CC1CCC(C2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H].
What is the InChIKey of (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen?
The InChIKey is WCLYHHJOMWICBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O2.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-17-10-11-18(21)19(22)12-17;;/h10-16H,2-9H2,1H3;2*1H.
What are the key properties of (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen?
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen has a molecular weight of 340.45 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 161466235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).