N-butyl-2-nitro-4-(trifluoromethyl)aniline

C11H13F3N2O2 — CID 15785099

IUPACN-butyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O2/c1-2-3-6-15-9-5-4-8(11(12,13)14)7-10(9)16(17)18/h4-5,7,15H,2-3,6H2,1H3
InChIKeyNDULSBQKYMDLLE-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.83
Rot. Bonds5

About N-butyl-2-nitro-4-(trifluoromethyl)aniline

N-butyl-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 15785099) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is N-butyl-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-butyl-2-nitro-4-(trifluoromethyl)aniline
PubChem CID15785099
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC NameN-butyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O2/c1-2-3-6-15-9-5-4-8(11(12,13)14)7-10(9)16(17)18/h4-5,7,15H,2-3,6H2,1H3
InChIKeyNDULSBQKYMDLLE-UHFFFAOYSA-N
XLogP3.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.83
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'}

Analyze N-butyl-2-nitro-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-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
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
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
CID 115978092
2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline
CID 129162275
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
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-butyl-2-nitro-4-(trifluoromethyl)aniline (CID 15785099) is N-butyl-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-butyl-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-butyl-2-nitro-4-(trifluoromethyl)aniline is CCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is NDULSBQKYMDLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-2-3-6-15-9-5-4-8(11(12,13)14)7-10(9)16(17)18/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of N-butyl-2-nitro-4-(trifluoromethyl)aniline?
N-butyl-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 262.23 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 15785099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).