3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol

C11H14F3N3O4 — CID 143036887

IUPAC3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
SMILESCO.NCCC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N3O3.CH4O/c11-10(12,13)7-5-6(15-9(17)3-4-14)1-2-8(7)16(18)19;1-2/h1-2,5H,3-4,14H2,(H,15,17);2H,1H3
InChIKeyPPWVKHPHSILQHY-UHFFFAOYSA-N
MW309.24 g/mol
LogP1.51
Rot. Bonds4

About 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol

3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol (PubChem CID 143036887) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol.

Molecular Properties

Compound Name3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
PubChem CID143036887
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
SMILESCO.NCCC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N3O3.CH4O/c11-10(12,13)7-5-6(15-9(17)3-4-14)1-2-8(7)16(18)19;1-2/h1-2,5H,3-4,14H2,(H,15,17);2H,1H3
InChIKeyPPWVKHPHSILQHY-UHFFFAOYSA-N
XLogP1.51
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 4733307
N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol?
The IUPAC name of 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol (CID 143036887) is 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol.
What is the SMILES notation for 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol?
The canonical SMILES for 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol is CO.NCCC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol?
The InChIKey is PPWVKHPHSILQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3.CH4O/c11-10(12,13)7-5-6(15-9(17)3-4-14)1-2-8(7)16(18)19;1-2/h1-2,5H,3-4,14H2,(H,15,17);2H,1H3.
What are the key properties of 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol?
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol has a molecular weight of 309.24 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol is sourced from PubChem (CID 143036887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).