2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride

C18H24ClFO — CID 54397331

IUPAC2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
SMILESCCCCCC1CCC(c2ccc(C(=O)Cl)c(F)c2)CC1
InChIInChI=1S/C18H24ClFO/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(18(19)21)17(20)12-15/h10-14H,2-9H2,1H3
InChIKeyVKXRDCGHXQGLOW-UHFFFAOYSA-N
MW310.84 g/mol
LogP6.06
Rot. Bonds6

About 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride

2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride (PubChem CID 54397331) has the molecular formula C18H24ClFO and a molecular weight of 310.84 g/mol. Its IUPAC name is 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride.

Molecular Properties

Compound Name2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
PubChem CID54397331
Molecular FormulaC18H24ClFO
Molecular Weight310.84 g/mol
Exact Mass310.15
IUPAC Name2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
SMILESCCCCCC1CCC(c2ccc(C(=O)Cl)c(F)c2)CC1
InChIInChI=1S/C18H24ClFO/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(18(19)21)17(20)12-15/h10-14H,2-9H2,1H3
InChIKeyVKXRDCGHXQGLOW-UHFFFAOYSA-N
XLogP6.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.84
LogP ≤ 56.06
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-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
CID 19101207
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
CID 175685161
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
CID 22848705
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride?
The IUPAC name of 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride (CID 54397331) is 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride.
What is the SMILES notation for 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride?
The canonical SMILES for 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride is CCCCCC1CCC(c2ccc(C(=O)Cl)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride?
The InChIKey is VKXRDCGHXQGLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFO/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(18(19)21)17(20)12-15/h10-14H,2-9H2,1H3.
What are the key properties of 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride?
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride has a molecular weight of 310.84 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride is sourced from PubChem (CID 54397331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).