2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene

C12H15ClF2O — CID 63427268

IUPAC2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene
SMILESCCC(C)C(Cl)c1c(F)cc(OC)cc1F
InChIInChI=1S/C12H15ClF2O/c1-4-7(2)12(13)11-9(14)5-8(16-3)6-10(11)15/h5-7,12H,4H2,1-3H3
InChIKeyGZRWKGPLQLQLFX-UHFFFAOYSA-N
MW248.70 g/mol
LogP4.30
Rot. Bonds4

About 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene

2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene (PubChem CID 63427268) has the molecular formula C12H15ClF2O and a molecular weight of 248.70 g/mol. Its IUPAC name is 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene
PubChem CID63427268
Molecular FormulaC12H15ClF2O
Molecular Weight248.70 g/mol
Exact Mass248.08
IUPAC Name2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene
SMILESCCC(C)C(Cl)c1c(F)cc(OC)cc1F
InChIInChI=1S/C12H15ClF2O/c1-4-7(2)12(13)11-9(14)5-8(16-3)6-10(11)15/h5-7,12H,4H2,1-3H3
InChIKeyGZRWKGPLQLQLFX-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.70
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene 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-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
1-(2,6-difluoro-4-methoxyphenyl)-2-ethyl-N-methylbutan-1-amine
CID 54880491
2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene
CID 63427553
3-(2-chloro-6-fluoro-4-methoxyphenyl)butan-1-amine
CID 84795108
4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61083454
1-(2,6-difluoro-4-methoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 54880458
1-(2,6-difluoro-4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 63502557
1-(2,6-difluoro-4-methoxyphenyl)-4-methylpentan-1-ol
CID 61100809
2-[chloro(phenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 61082122
1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene (CID 63427268) is 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene is CCC(C)C(Cl)c1c(F)cc(OC)cc1F.
What is the InChIKey of 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene?
The InChIKey is GZRWKGPLQLQLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2O/c1-4-7(2)12(13)11-9(14)5-8(16-3)6-10(11)15/h5-7,12H,4H2,1-3H3.
What are the key properties of 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene?
2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene has a molecular weight of 248.70 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63427268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).