2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride

C20H28ClFO — CID 18792309

IUPAC2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
SMILESCCCCCC1CCC(CCc2ccc(C(=O)Cl)c(F)c2)CC1
InChIInChI=1S/C20H28ClFO/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(20(21)23)19(22)14-17/h12-16H,2-11H2,1H3
InChIKeyUEHCHSHRORIFOM-UHFFFAOYSA-N
MW338.89 g/mol
LogP6.52
Rot. Bonds8

About 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride

2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride (PubChem CID 18792309) has the molecular formula C20H28ClFO and a molecular weight of 338.89 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
PubChem CID18792309
Molecular FormulaC20H28ClFO
Molecular Weight338.89 g/mol
Exact Mass338.18
IUPAC Name2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
SMILESCCCCCC1CCC(CCc2ccc(C(=O)Cl)c(F)c2)CC1
InChIInChI=1S/C20H28ClFO/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(20(21)23)19(22)14-17/h12-16H,2-11H2,1H3
InChIKeyUEHCHSHRORIFOM-UHFFFAOYSA-N
XLogP6.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.89
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 90179533
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247420
1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 139724343
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57259397
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride?
The IUPAC name of 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride (CID 18792309) is 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride.
What is the SMILES notation for 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride?
The canonical SMILES for 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride is CCCCCC1CCC(CCc2ccc(C(=O)Cl)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride?
The InChIKey is UEHCHSHRORIFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFO/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(20(21)23)19(22)14-17/h12-16H,2-11H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride?
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride has a molecular weight of 338.89 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride is sourced from PubChem (CID 18792309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).