2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline

C12H11F3N2O2 — CID 115978092

IUPAC2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
SMILESCC#CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O2/c1-2-3-4-7-16-10-6-5-9(12(13,14)15)8-11(10)17(18)19/h5-6,8,16H,4,7H2,1H3
InChIKeyKODMEDXXMMWXTI-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.44
Rot. Bonds4

About 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline

2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline (PubChem CID 115978092) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
PubChem CID115978092
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
SMILESCC#CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O2/c1-2-3-4-7-16-10-6-5-9(12(13,14)15)8-11(10)17(18)19/h5-6,8,16H,4,7H2,1H3
InChIKeyKODMEDXXMMWXTI-UHFFFAOYSA-N
XLogP3.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline 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

N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline (CID 115978092) is 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline is CC#CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline?
The InChIKey is KODMEDXXMMWXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-2-3-4-7-16-10-6-5-9(12(13,14)15)8-11(10)17(18)19/h5-6,8,16H,4,7H2,1H3.
What are the key properties of 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline?
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline has a molecular weight of 272.23 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115978092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).