3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide

C10H9F3N2O3 — CID 174642340

IUPAC3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide
SMILESNC(=O)C(C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)8-4-2-1-3-6(8)7(9(14)16)5-15(17)18/h1-4,7H,5H2,(H2,14,16)
InChIKeyNVQBBWQSFPTBNK-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.55
Rot. Bonds4

About 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide

3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 174642340) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID174642340
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide
SMILESNC(=O)C(C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)8-4-2-1-3-6(8)7(9(14)16)5-15(17)18/h1-4,7H,5H2,(H2,14,16)
InChIKeyNVQBBWQSFPTBNK-UHFFFAOYSA-N
XLogP1.55
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101398030
(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
CID 11659121
2-[2-[chloro(difluoro)methyl]phenyl]butanamide
CID 67505681
7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one
CID 135580988
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane
CID 175099487
1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene
CID 53359289
2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
CID 18541433
[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl] carbamate
CID 154491926
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol
CID 66514163

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide (CID 174642340) is 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide is NC(=O)C(C[N+](=O)[O-])c1ccccc1C(F)(F)F.
What is the InChIKey of 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NVQBBWQSFPTBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c11-10(12,13)8-4-2-1-3-6(8)7(9(14)16)5-15(17)18/h1-4,7H,5H2,(H2,14,16).
What are the key properties of 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide?
3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 262.19 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 174642340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).