3-[2-nitro-4-(trifluoromethyl)anilino]phenol

C13H9F3N2O3 — CID 4763940

IUPAC3-[2-nitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cccc(O)c1
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)8-4-5-11(12(6-8)18(20)21)17-9-2-1-3-10(19)7-9/h1-7,17,19H
InChIKeyRUMWFGOFCDYXAE-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.06
Rot. Bonds3

About 3-[2-nitro-4-(trifluoromethyl)anilino]phenol

3-[2-nitro-4-(trifluoromethyl)anilino]phenol (PubChem CID 4763940) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)anilino]phenol.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)anilino]phenol
PubChem CID4763940
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name3-[2-nitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cccc(O)c1
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)8-4-5-11(12(6-8)18(20)21)17-9-2-1-3-10(19)7-9/h1-7,17,19H
InChIKeyRUMWFGOFCDYXAE-UHFFFAOYSA-N
XLogP4.06
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
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
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
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
N-cyclopropyl-4-(3-hydroxyanilino)-3-nitrobenzamide
CID 84819035
3-[(4-nitro-3-pyridinyl)amino]phenol
CID 22164899
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]phenol?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]phenol (CID 4763940) is 3-[2-nitro-4-(trifluoromethyl)anilino]phenol.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)anilino]phenol?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)anilino]phenol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cccc(O)c1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)anilino]phenol?
The InChIKey is RUMWFGOFCDYXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c14-13(15,16)8-4-5-11(12(6-8)18(20)21)17-9-2-1-3-10(19)7-9/h1-7,17,19H.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)anilino]phenol?
3-[2-nitro-4-(trifluoromethyl)anilino]phenol has a molecular weight of 298.22 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 4763940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).