1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene

C16H21ClF2 — CID 79730355

IUPAC1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)CCC2CCCCC2)c(F)cc1F
InChIInChI=1S/C16H21ClF2/c1-11-9-13(16(19)10-15(11)18)14(17)8-7-12-5-3-2-4-6-12/h9-10,12,14H,2-8H2,1H3
InChIKeyNZBHSIFIPXSNFI-UHFFFAOYSA-N
MW286.79 g/mol
LogP5.91
Rot. Bonds4

About 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene

1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene (PubChem CID 79730355) has the molecular formula C16H21ClF2 and a molecular weight of 286.79 g/mol. Its IUPAC name is 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene
PubChem CID79730355
Molecular FormulaC16H21ClF2
Molecular Weight286.79 g/mol
Exact Mass286.13
IUPAC Name1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)CCC2CCCCC2)c(F)cc1F
InChIInChI=1S/C16H21ClF2/c1-11-9-13(16(19)10-15(11)18)14(17)8-7-12-5-3-2-4-6-12/h9-10,12,14H,2-8H2,1H3
InChIKeyNZBHSIFIPXSNFI-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.79
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene (CID 79730355) is 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene is Cc1cc(C(Cl)CCC2CCCCC2)c(F)cc1F.
What is the InChIKey of 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene?
The InChIKey is NZBHSIFIPXSNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2/c1-11-9-13(16(19)10-15(11)18)14(17)8-7-12-5-3-2-4-6-12/h9-10,12,14H,2-8H2,1H3.
What are the key properties of 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene?
1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene has a molecular weight of 286.79 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 79730355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).