(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid

C9H9ClFNO2 — CID 174451213

IUPAC(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(Cl)c1)NF
InChIInChI=1S/C9H9ClFNO2/c10-7-3-1-2-6(4-7)5-8(12-11)9(13)14/h1-4,8,12H,5H2,(H,13,14)/t8-/m0/s1
InChIKeyGDZUWWJUMUUSSH-QMMMGPOBSA-N
MW217.63 g/mol
LogP1.81
Rot. Bonds4

About (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid

(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid (PubChem CID 174451213) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
PubChem CID174451213
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(Cl)c1)NF
InChIInChI=1S/C9H9ClFNO2/c10-7-3-1-2-6(4-7)5-8(12-11)9(13)14/h1-4,8,12H,5H2,(H,13,14)/t8-/m0/s1
InChIKeyGDZUWWJUMUUSSH-QMMMGPOBSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid
CID 146471456
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
CID 166226915
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
(2R)-3-(3-chlorophenyl)-2-(cyclohexyloxycarbonylamino)propanoic acid
CID 58473863

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid?
The IUPAC name of (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid (CID 174451213) is (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid is O=C(O)[C@H](Cc1cccc(Cl)c1)NF.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid?
The InChIKey is GDZUWWJUMUUSSH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c10-7-3-1-2-6(4-7)5-8(12-11)9(13)14/h1-4,8,12H,5H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid?
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid has a molecular weight of 217.63 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid is sourced from PubChem (CID 174451213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).