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

C19H26F2O2 — CID 67808515

IUPAC1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)OC(F)CF)cc2)CC1
InChIInChI=1S/C19H26F2O2/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(22)23-18(21)13-20/h9-12,14-15,18H,2-8,13H2,1H3
InChIKeyZKJFEMIWWGDEGJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.57
Rot. Bonds7

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

1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate (PubChem CID 67808515) has the molecular formula C19H26F2O2 and a molecular weight of 324.41 g/mol. Its IUPAC name is 1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate.

Molecular Properties

Compound Name1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
PubChem CID67808515
Molecular FormulaC19H26F2O2
Molecular Weight324.41 g/mol
Exact Mass324.19
IUPAC Name1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)OC(F)CF)cc2)CC1
InChIInChI=1S/C19H26F2O2/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(22)23-18(21)13-20/h9-12,14-15,18H,2-8,13H2,1H3
InChIKeyZKJFEMIWWGDEGJ-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
phosphono 4-(4-butylcyclohexyl)benzoate
CID 58160718
dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate
CID 18641737
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate?
The IUPAC name of 1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate (CID 67808515) is 1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate.
What is the SMILES notation for 1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate?
The canonical SMILES for 1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate is CCCCC1CCC(c2ccc(C(=O)OC(F)CF)cc2)CC1.
What is the InChIKey of 1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate?
The InChIKey is ZKJFEMIWWGDEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O2/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(22)23-18(21)13-20/h9-12,14-15,18H,2-8,13H2,1H3.
What are the key properties of 1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate?
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate has a molecular weight of 324.41 g/mol, XLogP of 5.57, 7 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-butylcyclohexyl)benzoate is sourced from PubChem (CID 67808515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).