(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide

C10H11F3N2O — CID 94999647

IUPAC(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
SMILESC[C@H](NCc1cc(F)c(F)c(F)c1)C(N)=O
InChIInChI=1S/C10H11F3N2O/c1-5(10(14)16)15-4-6-2-7(11)9(13)8(12)3-6/h2-3,5,15H,4H2,1H3,(H2,14,16)/t5-/m0/s1
InChIKeyYZCQVTGKHYGYFY-YFKPBYRVSA-N
MW232.20 g/mol
LogP1.07
Rot. Bonds4

About (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide

(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide (PubChem CID 94999647) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
PubChem CID94999647
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
SMILESC[C@H](NCc1cc(F)c(F)c(F)c1)C(N)=O
InChIInChI=1S/C10H11F3N2O/c1-5(10(14)16)15-4-6-2-7(11)9(13)8(12)3-6/h2-3,5,15H,4H2,1H3,(H2,14,16)/t5-/m0/s1
InChIKeyYZCQVTGKHYGYFY-YFKPBYRVSA-N
XLogP1.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide?
The IUPAC name of (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide (CID 94999647) is (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide.
What is the SMILES notation for (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide?
The canonical SMILES for (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide is C[C@H](NCc1cc(F)c(F)c(F)c1)C(N)=O.
What is the InChIKey of (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide?
The InChIKey is YZCQVTGKHYGYFY-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-5(10(14)16)15-4-6-2-7(11)9(13)8(12)3-6/h2-3,5,15H,4H2,1H3,(H2,14,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide?
(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide has a molecular weight of 232.20 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide is sourced from PubChem (CID 94999647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).