2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline

C14H8F6N2O2 — CID 71380493

IUPAC2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8F6N2O2/c15-13(16,17)8-2-1-3-10(6-8)21-11-5-4-9(14(18,19)20)7-12(11)22(23)24/h1-7,21H
InChIKeyFVVRMWREWDUNQC-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.38
Rot. Bonds3

About 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline

2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 71380493) has the molecular formula C14H8F6N2O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID71380493
Molecular FormulaC14H8F6N2O2
Molecular Weight350.22 g/mol
Exact Mass350.05
IUPAC Name2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8F6N2O2/c15-13(16,17)8-2-1-3-10(6-8)21-11-5-4-9(14(18,19)20)7-12(11)22(23)24/h1-7,21H
InChIKeyFVVRMWREWDUNQC-UHFFFAOYSA-N
XLogP5.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.38
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

3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]-1,3-diazinan-2-one
CID 133325003
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine
CID 2821576
N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine
CID 141007017
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline (CID 71380493) is 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is FVVRMWREWDUNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2O2/c15-13(16,17)8-2-1-3-10(6-8)21-11-5-4-9(14(18,19)20)7-12(11)22(23)24/h1-7,21H.
What are the key properties of 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline?
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 350.22 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 71380493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).