(2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine

C11H16FN — CID 129375642

IUPAC(2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine
SMILESCC[C@@](F)(CN)c1ccc(C)cc1
InChIInChI=1S/C11H16FN/c1-3-11(12,8-13)10-6-4-9(2)5-7-10/h4-7H,3,8,13H2,1-2H3/t11-/m1/s1
InChIKeyQNHCRZOVQMSDRW-LLVKDONJSA-N
MW181.25 g/mol
LogP2.53
Rot. Bonds3

About (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine

(2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine (PubChem CID 129375642) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name(2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine
PubChem CID129375642
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name(2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine
SMILESCC[C@@](F)(CN)c1ccc(C)cc1
InChIInChI=1S/C11H16FN/c1-3-11(12,8-13)10-6-4-9(2)5-7-10/h4-7H,3,8,13H2,1-2H3/t11-/m1/s1
InChIKeyQNHCRZOVQMSDRW-LLVKDONJSA-N
XLogP2.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine?
The IUPAC name of (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine (CID 129375642) is (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine.
What is the SMILES notation for (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine?
The canonical SMILES for (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine is CC[C@@](F)(CN)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine?
The InChIKey is QNHCRZOVQMSDRW-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16FN/c1-3-11(12,8-13)10-6-4-9(2)5-7-10/h4-7H,3,8,13H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine?
(2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine has a molecular weight of 181.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-(4-methylphenyl)butan-1-amine is sourced from PubChem (CID 129375642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).