(2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine

C10H12ClF2N — CID 89258105

IUPAC(2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine
SMILESN[C@H](CCCl)Cc1cc(F)cc(F)c1
InChIInChI=1S/C10H12ClF2N/c11-2-1-10(14)5-7-3-8(12)6-9(13)4-7/h3-4,6,10H,1-2,5,14H2/t10-/m1/s1
InChIKeyJNPKSLOVKCNCJX-SNVBAGLBSA-N
MW219.66 g/mol
LogP2.46
Rot. Bonds4

About (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine

(2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine (PubChem CID 89258105) has the molecular formula C10H12ClF2N and a molecular weight of 219.66 g/mol. Its IUPAC name is (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine
PubChem CID89258105
Molecular FormulaC10H12ClF2N
Molecular Weight219.66 g/mol
Exact Mass219.06
IUPAC Name(2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine
SMILESN[C@H](CCCl)Cc1cc(F)cc(F)c1
InChIInChI=1S/C10H12ClF2N/c11-2-1-10(14)5-7-3-8(12)6-9(13)4-7/h3-4,6,10H,1-2,5,14H2/t10-/m1/s1
InChIKeyJNPKSLOVKCNCJX-SNVBAGLBSA-N
XLogP2.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.66
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluorophenyl)-4-methoxybutan-2-amine
CID 115601754
(2R)-2-amino-3-(3,5-difluorophenyl)propan-1-ol
CID 162341885
1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine
CID 115601755
1-(2-chloro-4-fluorophenyl)-3-(3,5-difluorophenyl)propan-2-amine
CID 62603337
1-(3,5-difluorophenyl)-4-methoxy-4-methylpentan-2-amine
CID 103029524
4-(3,5-difluorophenyl)-3-methylbutan-2-amine
CID 105404517
1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine
CID 105412483
1-(3,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103216527
1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine
CID 105406246
1-(2-chloropropyl)-3,5-difluorobenzene
CID 126973917
2-amino-3-(3-fluoro-5-methylphenyl)propan-1-ol
CID 131115629
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483

Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine?
The IUPAC name of (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine (CID 89258105) is (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine.
What is the SMILES notation for (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine?
The canonical SMILES for (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine is N[C@H](CCCl)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine?
The InChIKey is JNPKSLOVKCNCJX-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12ClF2N/c11-2-1-10(14)5-7-3-8(12)6-9(13)4-7/h3-4,6,10H,1-2,5,14H2/t10-/m1/s1.
What are the key properties of (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine?
(2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine has a molecular weight of 219.66 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine is sourced from PubChem (CID 89258105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).