1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene

C13H17ClF2 — CID 64715152

IUPAC1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene
SMILESCC(Cl)CC(C)(C)Cc1cccc(F)c1F
InChIInChI=1S/C13H17ClF2/c1-9(14)7-13(2,3)8-10-5-4-6-11(15)12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyCRBDLQMZEFWEOI-UHFFFAOYSA-N
MW246.73 g/mol
LogP4.55
Rot. Bonds4

About 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene

1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene (PubChem CID 64715152) has the molecular formula C13H17ClF2 and a molecular weight of 246.73 g/mol. Its IUPAC name is 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene
PubChem CID64715152
Molecular FormulaC13H17ClF2
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Name1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene
SMILESCC(Cl)CC(C)(C)Cc1cccc(F)c1F
InChIInChI=1S/C13H17ClF2/c1-9(14)7-13(2,3)8-10-5-4-6-11(15)12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyCRBDLQMZEFWEOI-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,2-dimethylbutyl)-2,3-difluorobenzene
CID 135277265
4-(2,3-difluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 81021988
3-(2,3-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 62723528
1-(4-chloropentyl)-2,3-difluorobenzene
CID 64516100
1-(2,3-difluorophenyl)-2,3-dimethylpentan-2-ol
CID 65146702
1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene
CID 102620544
2-[(2,3-difluorophenyl)methyl]-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83151325
1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol
CID 63891069
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418
1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene
CID 107514442
1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
2-[(2,3-difluorophenyl)methyl]-2-ethylbutan-1-ol
CID 66058296

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene?
The IUPAC name of 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene (CID 64715152) is 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene?
The canonical SMILES for 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene is CC(Cl)CC(C)(C)Cc1cccc(F)c1F.
What is the InChIKey of 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene?
The InChIKey is CRBDLQMZEFWEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2/c1-9(14)7-13(2,3)8-10-5-4-6-11(15)12(10)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene?
1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene has a molecular weight of 246.73 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene is sourced from PubChem (CID 64715152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).