1-(3-chlorobutyl)-2-fluoro-3-methylbenzene

C11H14ClF — CID 130921212

IUPAC1-(3-chlorobutyl)-2-fluoro-3-methylbenzene
SMILESCc1cccc(CCC(C)Cl)c1F
InChIInChI=1S/C11H14ClF/c1-8-4-3-5-10(11(8)13)7-6-9(2)12/h3-5,9H,6-7H2,1-2H3
InChIKeyHQSYQSQRULQJAM-UHFFFAOYSA-N
MW200.68 g/mol
LogP3.69
Rot. Bonds3

About 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene

1-(3-chlorobutyl)-2-fluoro-3-methylbenzene (PubChem CID 130921212) has the molecular formula C11H14ClF and a molecular weight of 200.68 g/mol. Its IUPAC name is 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-(3-chlorobutyl)-2-fluoro-3-methylbenzene
PubChem CID130921212
Molecular FormulaC11H14ClF
Molecular Weight200.68 g/mol
Exact Mass200.08
IUPAC Name1-(3-chlorobutyl)-2-fluoro-3-methylbenzene
SMILESCc1cccc(CCC(C)Cl)c1F
InChIInChI=1S/C11H14ClF/c1-8-4-3-5-10(11(8)13)7-6-9(2)12/h3-5,9H,6-7H2,1-2H3
InChIKeyHQSYQSQRULQJAM-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.68
LogP ≤ 53.69
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-chloropentyl)-2,3-difluorobenzene
CID 64516100
2-fluoro-1-methyl-3-propylbenzene
CID 54557935
1-(4-chloropentyl)-2-methylbenzene
CID 64515868
3-(2-fluoro-3-methylphenyl)propan-1-amine
CID 70348406
2-(2-fluoro-3-methylphenyl)ethanesulfinate
CID 67547054
1,2-dimethyl-3-(3-methylbutyl)benzene
CID 86189898
(2R)-4-(2,3-difluorophenyl)butan-2-amine
CID 93318671
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
2-(2-fluoro-3-methylphenyl)ethanesulfinic acid
CID 67547055
1-chloro-2-(3-chlorobutyl)-4-fluorobenzene
CID 105395959
chloromethane;2-fluoro-1,3-dimethylbenzene
CID 144572529
1-(3-chlorobutyl)-2-ethoxybenzene
CID 64514219

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene?
The IUPAC name of 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene (CID 130921212) is 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene is Cc1cccc(CCC(C)Cl)c1F.
What is the InChIKey of 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene?
The InChIKey is HQSYQSQRULQJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF/c1-8-4-3-5-10(11(8)13)7-6-9(2)12/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene?
1-(3-chlorobutyl)-2-fluoro-3-methylbenzene has a molecular weight of 200.68 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobutyl)-2-fluoro-3-methylbenzene is sourced from PubChem (CID 130921212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).