(2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one

C15H19F3N2O3 — CID 132607821

IUPAC(2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one
SMILESCC(C)CC(=O)[C@@H]([C@@H](NCc1ccccc1)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C15H19F3N2O3/c1-10(2)8-12(21)13(20(22)23)14(15(16,17)18)19-9-11-6-4-3-5-7-11/h3-7,10,13-14,19H,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyIRTTVPCHGOZDNM-UONOGXRCSA-N
MW332.32 g/mol
LogP2.97
Rot. Bonds8

About (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one

(2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one (PubChem CID 132607821) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one.

Molecular Properties

Compound Name(2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one
PubChem CID132607821
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name(2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one
SMILESCC(C)CC(=O)[C@@H]([C@@H](NCc1ccccc1)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C15H19F3N2O3/c1-10(2)8-12(21)13(20(22)23)14(15(16,17)18)19-9-11-6-4-3-5-7-11/h3-7,10,13-14,19H,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyIRTTVPCHGOZDNM-UONOGXRCSA-N
XLogP2.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one
CID 132607818
ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate
CID 11109662
2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid
CID 129050680
methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 44541160
2-(benzylamino)-N-(2-methylpropyl)propanamide
CID 43086806
N-benzyl-3,3-difluorobutan-2-amine
CID 130723597
(3R,4R)-3-(benzylamino)-4-hydroxypentanoic acid
CID 141366612
(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol
CID 44541164
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(2S)-2-(benzylamino)-3-methyl-1,1-diphenylbutan-1-ol
CID 101095551
methyl 3-(benzylamino)butanoate
CID 13416927

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one?
The IUPAC name of (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one (CID 132607821) is (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one.
What is the SMILES notation for (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one?
The canonical SMILES for (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one is CC(C)CC(=O)[C@@H]([C@@H](NCc1ccccc1)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one?
The InChIKey is IRTTVPCHGOZDNM-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-10(2)8-12(21)13(20(22)23)14(15(16,17)18)19-9-11-6-4-3-5-7-11/h3-7,10,13-14,19H,8-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one?
(2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one has a molecular weight of 332.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one is sourced from PubChem (CID 132607821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).