1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate

C22H32F2O2 — CID 67807602

IUPAC1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)OC(F)CF)cc2)CC1
InChIInChI=1S/C22H32F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)22(25)26-21(24)16-23/h12-15,17-18,21H,2-11,16H2,1H3
InChIKeyZVLBJWAYVZQDFA-UHFFFAOYSA-N
MW366.49 g/mol
LogP6.74
Rot. Bonds10

About 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate

1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate (PubChem CID 67807602) has the molecular formula C22H32F2O2 and a molecular weight of 366.49 g/mol. Its IUPAC name is 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate.

Molecular Properties

Compound Name1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
PubChem CID67807602
Molecular FormulaC22H32F2O2
Molecular Weight366.49 g/mol
Exact Mass366.24
IUPAC Name1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)OC(F)CF)cc2)CC1
InChIInChI=1S/C22H32F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)22(25)26-21(24)16-23/h12-15,17-18,21H,2-11,16H2,1H3
InChIKeyZVLBJWAYVZQDFA-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate
CID 18641737
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate
CID 67825622
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate?
The IUPAC name of 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate (CID 67807602) is 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate.
What is the SMILES notation for 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate?
The canonical SMILES for 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate is CCCCCCCC1CCC(c2ccc(C(=O)OC(F)CF)cc2)CC1.
What is the InChIKey of 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate?
The InChIKey is ZVLBJWAYVZQDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)22(25)26-21(24)16-23/h12-15,17-18,21H,2-11,16H2,1H3.
What are the key properties of 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate?
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate has a molecular weight of 366.49 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate is sourced from PubChem (CID 67807602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).