3-amino-3-(3,4,5-trifluorophenyl)propanamide

C9H9F3N2O — CID 63052709

IUPAC3-amino-3-(3,4,5-trifluorophenyl)propanamide
SMILESNC(=O)CC(N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H9F3N2O/c10-5-1-4(2-6(11)9(5)12)7(13)3-8(14)15/h1-2,7H,3,13H2,(H2,14,15)
InChIKeyIQGYSDWUDSYORY-UHFFFAOYSA-N
MW218.18 g/mol
LogP0.98
Rot. Bonds3

About 3-amino-3-(3,4,5-trifluorophenyl)propanamide

3-amino-3-(3,4,5-trifluorophenyl)propanamide (PubChem CID 63052709) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 3-amino-3-(3,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-amino-3-(3,4,5-trifluorophenyl)propanamide
PubChem CID63052709
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name3-amino-3-(3,4,5-trifluorophenyl)propanamide
SMILESNC(=O)CC(N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H9F3N2O/c10-5-1-4(2-6(11)9(5)12)7(13)3-8(14)15/h1-2,7H,3,13H2,(H2,14,15)
InChIKeyIQGYSDWUDSYORY-UHFFFAOYSA-N
XLogP0.98
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 50.98
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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Related Compounds

ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
3-amino-3-(3-fluoro-5-methylphenyl)propanamide
CID 55255925
(1R)-2-fluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 124707183
3-amino-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 65096717
(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
3-(ethylamino)-3-(3,4,5-trifluorophenyl)propanamide
CID 65233734
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
CID 71758657
(3S)-3-amino-3-(4-chlorophenyl)propanamide
CID 29060060
(3R)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059840
(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059837
3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid
CID 117367141

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,4,5-trifluorophenyl)propanamide?
The IUPAC name of 3-amino-3-(3,4,5-trifluorophenyl)propanamide (CID 63052709) is 3-amino-3-(3,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for 3-amino-3-(3,4,5-trifluorophenyl)propanamide?
The canonical SMILES for 3-amino-3-(3,4,5-trifluorophenyl)propanamide is NC(=O)CC(N)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-amino-3-(3,4,5-trifluorophenyl)propanamide?
The InChIKey is IQGYSDWUDSYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-5-1-4(2-6(11)9(5)12)7(13)3-8(14)15/h1-2,7H,3,13H2,(H2,14,15).
What are the key properties of 3-amino-3-(3,4,5-trifluorophenyl)propanamide?
3-amino-3-(3,4,5-trifluorophenyl)propanamide has a molecular weight of 218.18 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 63052709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).