2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene

C12H16ClFO — CID 105374733

IUPAC2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene
SMILESCOCC(Cl)CCc1cc(F)ccc1C
InChIInChI=1S/C12H16ClFO/c1-9-3-6-12(14)7-10(9)4-5-11(13)8-15-2/h3,6-7,11H,4-5,8H2,1-2H3
InChIKeyYMDNOQAZMJSHRB-UHFFFAOYSA-N
MW230.71 g/mol
LogP3.32
Rot. Bonds5

About 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene

2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene (PubChem CID 105374733) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene
PubChem CID105374733
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene
SMILESCOCC(Cl)CCc1cc(F)ccc1C
InChIInChI=1S/C12H16ClFO/c1-9-3-6-12(14)7-10(9)4-5-11(13)8-15-2/h3,6-7,11H,4-5,8H2,1-2H3
InChIKeyYMDNOQAZMJSHRB-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene 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

2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene
CID 62318746
N-ethyl-4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-amine
CID 105372347
2-(3-chloropentyl)-4-fluoro-1-methoxybenzene
CID 82782154
1-(5-fluoro-2-methylphenyl)-5-methylhexan-3-ol
CID 105374706
4-bromo-2-(3-chloro-4-methoxybutyl)-1-methoxybenzene
CID 62319479
3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine
CID 105375279
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
4-(2,5-difluorophenyl)-1-methoxybutan-2-amine
CID 62319637
1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene
CID 62318557
4-(5-fluoro-2-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 105375543
2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine
CID 65023585
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene?
The IUPAC name of 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene (CID 105374733) is 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene is COCC(Cl)CCc1cc(F)ccc1C.
What is the InChIKey of 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene?
The InChIKey is YMDNOQAZMJSHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-9-3-6-12(14)7-10(9)4-5-11(13)8-15-2/h3,6-7,11H,4-5,8H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene?
2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene has a molecular weight of 230.71 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105374733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).