2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene

C13H17Cl2F — CID 63472643

IUPAC2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
SMILESCC(C)C(Cc1ccc(F)cc1Cl)C(C)Cl
InChIInChI=1S/C13H17Cl2F/c1-8(2)12(9(3)14)6-10-4-5-11(16)7-13(10)15/h4-5,7-9,12H,6H2,1-3H3
InChIKeyLCWMONIOFCSWGT-UHFFFAOYSA-N
MW263.18 g/mol
LogP4.92
Rot. Bonds4

About 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene

2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene (PubChem CID 63472643) has the molecular formula C13H17Cl2F and a molecular weight of 263.18 g/mol. Its IUPAC name is 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
PubChem CID63472643
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
SMILESCC(C)C(Cc1ccc(F)cc1Cl)C(C)Cl
InChIInChI=1S/C13H17Cl2F/c1-8(2)12(9(3)14)6-10-4-5-11(16)7-13(10)15/h4-5,7-9,12H,6H2,1-3H3
InChIKeyLCWMONIOFCSWGT-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
3-[(2-chloro-5-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 102616760
2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65425532
1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene
CID 63471115
2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene
CID 146004647
N-[3-(2-chloro-4-fluorophenyl)-2-methylpropyl]cyclopropanamine
CID 62528488
1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene
CID 66048101
1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 62607073
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
(2S)-1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 94505356
N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 83138456

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene?
The IUPAC name of 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene (CID 63472643) is 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene is CC(C)C(Cc1ccc(F)cc1Cl)C(C)Cl.
What is the InChIKey of 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene?
The InChIKey is LCWMONIOFCSWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-8(2)12(9(3)14)6-10-4-5-11(16)7-13(10)15/h4-5,7-9,12H,6H2,1-3H3.
What are the key properties of 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene?
2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene has a molecular weight of 263.18 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene is sourced from PubChem (CID 63472643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).