(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide

C9H10ClFN2O — CID 104980078

IUPAC(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide
SMILESNC(=O)C[C@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C9H10ClFN2O/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H2,13,14)/t8-/m0/s1
InChIKeyKIZBEHIKNJMLGG-QMMMGPOBSA-N
MW216.64 g/mol
LogP1.35
Rot. Bonds3

About (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide

(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide (PubChem CID 104980078) has the molecular formula C9H10ClFN2O and a molecular weight of 216.64 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide
PubChem CID104980078
Molecular FormulaC9H10ClFN2O
Molecular Weight216.64 g/mol
Exact Mass216.05
IUPAC Name(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide
SMILESNC(=O)C[C@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C9H10ClFN2O/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H2,13,14)/t8-/m0/s1
InChIKeyKIZBEHIKNJMLGG-QMMMGPOBSA-N
XLogP1.35
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
3-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanamide
CID 116850996
3-amino-3-(3-chlorophenyl)propanamide;hydrochloride
CID 122360252
(3S)-3-amino-3-(4-chlorophenyl)propanamide
CID 29060060
(1R)-1-(4-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 103694258
(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine
CID 171222468
2-amino-N-(4-chloro-2-fluorophenyl)butanediamide
CID 54928613
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide?
The IUPAC name of (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide (CID 104980078) is (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide?
The canonical SMILES for (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide is NC(=O)C[C@H](N)c1ccc(Cl)cc1F.
What is the InChIKey of (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide?
The InChIKey is KIZBEHIKNJMLGG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10ClFN2O/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H2,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide?
(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide has a molecular weight of 216.64 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide is sourced from PubChem (CID 104980078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).