1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene

C11H13Cl2F — CID 130480157

IUPAC1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
SMILESCC(C)C(Cl)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13Cl2F/c1-7(2)10(13)5-8-3-4-9(12)11(14)6-8/h3-4,6-7,10H,5H2,1-2H3
InChIKeyTXPHOXVRSMLMQP-UHFFFAOYSA-N
MW235.13 g/mol
LogP4.28
Rot. Bonds3

About 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene

1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene (PubChem CID 130480157) has the molecular formula C11H13Cl2F and a molecular weight of 235.13 g/mol. Its IUPAC name is 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
PubChem CID130480157
Molecular FormulaC11H13Cl2F
Molecular Weight235.13 g/mol
Exact Mass234.04
IUPAC Name1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
SMILESCC(C)C(Cl)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13Cl2F/c1-7(2)10(13)5-8-3-4-9(12)11(14)6-8/h3-4,6-7,10H,5H2,1-2H3
InChIKeyTXPHOXVRSMLMQP-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 54.28
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-(4-chloro-3-fluorophenyl)-3-methylbutan-2-amine
CID 115347398
1-(4-chloro-3-fluorophenyl)-3-methoxybutan-2-amine
CID 107884948
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
1-(4-chloro-3-fluorophenyl)-3-cyclopropyl-N-methylbutan-2-amine
CID 107891920
1-(4-chloro-3-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 107884766
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
2-(4-chloro-3-fluorophenyl)-1-(2-methylcyclopropyl)ethanamine
CID 107884841
1-(4-chloro-3-fluorophenyl)-3-(3,4-dichlorophenyl)-N-methylpropan-2-amine
CID 107884629
1-chloro-4-[1-chloro-2-(3,4-difluorophenyl)ethyl]-2-fluorobenzene
CID 107993476
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
1-(4-chloro-3-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 114012691

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene?
The IUPAC name of 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene (CID 130480157) is 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene is CC(C)C(Cl)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene?
The InChIKey is TXPHOXVRSMLMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2F/c1-7(2)10(13)5-8-3-4-9(12)11(14)6-8/h3-4,6-7,10H,5H2,1-2H3.
What are the key properties of 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene?
1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene has a molecular weight of 235.13 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene is sourced from PubChem (CID 130480157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).