2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine

C12H17ClFN — CID 165484448

IUPAC2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine
SMILESCCC(F)(CN)Cc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H17ClFN/c1-3-12(14,8-15)7-10-4-5-11(13)9(2)6-10/h4-6H,3,7-8,15H2,1-2H3
InChIKeyLBKFZILLUNGRML-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.27
Rot. Bonds4

About 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine

2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine (PubChem CID 165484448) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine
PubChem CID165484448
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine
SMILESCCC(F)(CN)Cc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H17ClFN/c1-3-12(14,8-15)7-10-4-5-11(13)9(2)6-10/h4-6H,3,7-8,15H2,1-2H3
InChIKeyLBKFZILLUNGRML-UHFFFAOYSA-N
XLogP3.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl]-2-fluorobutan-1-amine
CID 112565924
4-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-chloro-2-methylbenzene
CID 165483204
2-[(4-chlorophenyl)methyl]-2-fluoropropane-1,3-diamine
CID 122239721
2-fluoro-2-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 112566026
1-chloro-4-(fluoromethyl)-2-methylbenzene
CID 67488160
1-chloro-4-ethyl-2-methylbenzene;ethane
CID 142121320
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]butan-2-ol
CID 107883693
2-(4-chloro-3-methylphenyl)ethanamine;hydrochloride
CID 134085940
2-[(5-chlorothiophen-2-yl)methyl]-2-fluorobutan-1-amine
CID 112566022
1-chloro-4-(chloromethyl)-2-methylbenzene
CID 524342
1-amino-4-(4-chloro-3-methylphenyl)butan-2-ol
CID 83937420
1-chloro-4-(2-chloroethyl)-2-methylbenzene
CID 95405218

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine?
The IUPAC name of 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine (CID 165484448) is 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine?
The canonical SMILES for 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine is CCC(F)(CN)Cc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine?
The InChIKey is LBKFZILLUNGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-3-12(14,8-15)7-10-4-5-11(13)9(2)6-10/h4-6H,3,7-8,15H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine?
2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenyl)methyl]-2-fluorobutan-1-amine is sourced from PubChem (CID 165484448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).