4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one

C11H12F3NO — CID 76606923

IUPAC4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
SMILESCC(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H12F3NO/c1-6(16)2-8(15)3-7-4-10(13)11(14)5-9(7)12/h4-5,8H,2-3,15H2,1H3
InChIKeyMCAWNNNSDIHJQU-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.95
Rot. Bonds4

About 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one

4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one (PubChem CID 76606923) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one.

Molecular Properties

Compound Name4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
PubChem CID76606923
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
SMILESCC(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H12F3NO/c1-6(16)2-8(15)3-7-4-10(13)11(14)5-9(7)12/h4-5,8H,2-3,15H2,1H3
InChIKeyMCAWNNNSDIHJQU-UHFFFAOYSA-N
XLogP1.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 163202911
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171
(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 154868302
1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde
CID 175034055
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol
CID 123927783

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one?
The IUPAC name of 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one (CID 76606923) is 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one.
What is the SMILES notation for 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one?
The canonical SMILES for 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one is CC(=O)CC(N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one?
The InChIKey is MCAWNNNSDIHJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-6(16)2-8(15)3-7-4-10(13)11(14)5-9(7)12/h4-5,8H,2-3,15H2,1H3.
What are the key properties of 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one?
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one has a molecular weight of 231.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one is sourced from PubChem (CID 76606923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).