(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate

C19H26F2O2 — CID 67789718

IUPAC(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
SMILESCCCCC1CCC(CCC(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H26F2O2/c1-2-3-4-14-5-7-15(8-6-14)9-12-19(22)23-16-10-11-17(20)18(21)13-16/h10-11,13-15H,2-9,12H2,1H3
InChIKeyCEEUQWVBVUWFPA-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.65
Rot. Bonds7

About (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate

(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate (PubChem CID 67789718) has the molecular formula C19H26F2O2 and a molecular weight of 324.41 g/mol. Its IUPAC name is (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
PubChem CID67789718
Molecular FormulaC19H26F2O2
Molecular Weight324.41 g/mol
Exact Mass324.19
IUPAC Name(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
SMILESCCCCC1CCC(CCC(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H26F2O2/c1-2-3-4-14-5-7-15(8-6-14)9-12-19(22)23-16-10-11-17(20)18(21)13-16/h10-11,13-15H,2-9,12H2,1H3
InChIKeyCEEUQWVBVUWFPA-UHFFFAOYSA-N
XLogP5.65
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 ≤ 55.65
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-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate
CID 67790473
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
CID 67789714
(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18940082
(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405
1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
CID 67677660

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate?
The IUPAC name of (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate (CID 67789718) is (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate.
What is the SMILES notation for (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate?
The canonical SMILES for (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate is CCCCC1CCC(CCC(=O)Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate?
The InChIKey is CEEUQWVBVUWFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O2/c1-2-3-4-14-5-7-15(8-6-14)9-12-19(22)23-16-10-11-17(20)18(21)13-16/h10-11,13-15H,2-9,12H2,1H3.
What are the key properties of (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate?
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate has a molecular weight of 324.41 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate is sourced from PubChem (CID 67789718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).