(2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine

C14H19F3N2O3 — CID 175847795

IUPAC(2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine
SMILESCC(=O)N[C@@H](C)C(=O)O.C[C@@H](N)c1cccc(C(F)F)c1F
InChIInChI=1S/C9H10F3N.C5H9NO3/c1-5(13)6-3-2-4-7(8(6)10)9(11)12;1-3(5(8)9)6-4(2)7/h2-5,9H,13H2,1H3;3H,1-2H3,(H,6,7)(H,8,9)/t5-;3-/m10/s1
InChIKeyHNDLNLGKERUHCK-XMZRBHTFSA-N
MW320.31 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine

(2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine (PubChem CID 175847795) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine
PubChem CID175847795
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name(2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine
SMILESCC(=O)N[C@@H](C)C(=O)O.C[C@@H](N)c1cccc(C(F)F)c1F
InChIInChI=1S/C9H10F3N.C5H9NO3/c1-5(13)6-3-2-4-7(8(6)10)9(11)12;1-3(5(8)9)6-4(2)7/h2-5,9H,13H2,1H3;3H,1-2H3,(H,6,7)(H,8,9)/t5-;3-/m10/s1
InChIKeyHNDLNLGKERUHCK-XMZRBHTFSA-N
XLogP2.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(difluoromethyl)-2-fluorophenyl]propanoic acid
CID 165489779
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
[3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid
CID 175778301
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141
N-[2-(1-aminoethyl)-6-methoxyphenyl]acetamide
CID 117297795
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
(1R)-1-[2-chloro-3-(difluoromethyl)phenyl]ethanamine
CID 155687240
1-[2-bromo-3-(difluoromethyl)phenyl]ethanamine
CID 175189095
2-(2-acetamidopropanoylamino)-3-bromobenzoic acid
CID 63112924
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylpropanoic acid
CID 165489781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine?
The IUPAC name of (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine (CID 175847795) is (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine.
What is the SMILES notation for (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine?
The canonical SMILES for (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine is CC(=O)N[C@@H](C)C(=O)O.C[C@@H](N)c1cccc(C(F)F)c1F.
What is the InChIKey of (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine?
The InChIKey is HNDLNLGKERUHCK-XMZRBHTFSA-N. The full InChI is InChI=1S/C9H10F3N.C5H9NO3/c1-5(13)6-3-2-4-7(8(6)10)9(11)12;1-3(5(8)9)6-4(2)7/h2-5,9H,13H2,1H3;3H,1-2H3,(H,6,7)(H,8,9)/t5-;3-/m10/s1.
What are the key properties of (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine?
(2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine has a molecular weight of 320.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamidopropanoic acid;(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethanamine is sourced from PubChem (CID 175847795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).