1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene

C21H23ClF2O — CID 67429588

IUPAC1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene
SMILESCC1(C)CCC[C@@H]1c1c(CCl)cccc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C21H23ClF2O/c1-21(2)11-5-10-18(21)19-15(13-22)7-4-9-17(19)14-6-3-8-16(12-14)25-20(23)24/h3-4,6-9,12,18,20H,5,10-11,13H2,1-2H3/t18-/m1/s1
InChIKeyUHRNAYKZOKIPNQ-GOSISDBHSA-N
MW364.86 g/mol
LogP6.99
Rot. Bonds5

About 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene

1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene (PubChem CID 67429588) has the molecular formula C21H23ClF2O and a molecular weight of 364.86 g/mol. Its IUPAC name is 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene
PubChem CID67429588
Molecular FormulaC21H23ClF2O
Molecular Weight364.86 g/mol
Exact Mass364.14
IUPAC Name1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene
SMILESCC1(C)CCC[C@@H]1c1c(CCl)cccc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C21H23ClF2O/c1-21(2)11-5-10-18(21)19-15(13-22)7-4-9-17(19)14-6-3-8-16(12-14)25-20(23)24/h3-4,6-9,12,18,20H,5,10-11,13H2,1-2H3/t18-/m1/s1
InChIKeyUHRNAYKZOKIPNQ-GOSISDBHSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.86
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene 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-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene?
The IUPAC name of 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene (CID 67429588) is 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene?
The canonical SMILES for 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene is CC1(C)CCC[C@@H]1c1c(CCl)cccc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene?
The InChIKey is UHRNAYKZOKIPNQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClF2O/c1-21(2)11-5-10-18(21)19-15(13-22)7-4-9-17(19)14-6-3-8-16(12-14)25-20(23)24/h3-4,6-9,12,18,20H,5,10-11,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene?
1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene has a molecular weight of 364.86 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene is sourced from PubChem (CID 67429588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).