1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene

C13H18ClF — CID 63471115

IUPAC1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene
SMILESCC(C)C(Cc1ccccc1F)C(C)Cl
InChIInChI=1S/C13H18ClF/c1-9(2)12(10(3)14)8-11-6-4-5-7-13(11)15/h4-7,9-10,12H,8H2,1-3H3
InChIKeyKBKYNVZFFIJTPA-UHFFFAOYSA-N
MW228.74 g/mol
LogP4.27
Rot. Bonds4

About 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene

1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene (PubChem CID 63471115) has the molecular formula C13H18ClF and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene
PubChem CID63471115
Molecular FormulaC13H18ClF
Molecular Weight228.74 g/mol
Exact Mass228.11
IUPAC Name1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene
SMILESCC(C)C(Cc1ccccc1F)C(C)Cl
InChIInChI=1S/C13H18ClF/c1-9(2)12(10(3)14)8-11-6-4-5-7-13(11)15/h4-7,9-10,12H,8H2,1-3H3
InChIKeyKBKYNVZFFIJTPA-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene 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-(chloromethyl)-3-methylbutyl]-2-fluorobenzene
CID 66036123
1-[1-chloro-2-(2-fluorophenyl)ethyl]-4-propan-2-ylbenzene
CID 63434643
2-[(2-fluorophenyl)methyl]-3-methylbutan-1-ol
CID 66059618
2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
CID 63472643
1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
2-chloro-3-(2-fluorophenyl)propanal
CID 62393370
1-[1-chloro-2-(2-fluorophenyl)ethyl]-2-methylbenzene
CID 63543185
N-[1-(2-fluorophenyl)propan-2-yl]acetamide
CID 91692173
1-(2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 63834393
2-chloro-3-(2-fluorophenyl)propanoyl chloride
CID 82054468
1-[4-[(2R)-1-(2-fluorophenyl)propan-2-yl]piperazin-1-yl]ethanone
CID 30980260
1-(2-fluorophenyl)propan-2-yl N,N-di(propan-2-yl)carbamate
CID 12070578

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene?
The IUPAC name of 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene (CID 63471115) is 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene is CC(C)C(Cc1ccccc1F)C(C)Cl.
What is the InChIKey of 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene?
The InChIKey is KBKYNVZFFIJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF/c1-9(2)12(10(3)14)8-11-6-4-5-7-13(11)15/h4-7,9-10,12H,8H2,1-3H3.
What are the key properties of 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene?
1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene has a molecular weight of 228.74 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene is sourced from PubChem (CID 63471115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).