3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol

C13H15F3N2O3 — CID 64758276

IUPAC3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol
SMILESO=[N+]([O-])c1cc(O)ccc1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)9-3-1-2-4-10(9)17-11-6-5-8(19)7-12(11)18(20)21/h5-7,9-10,17,19H,1-4H2
InChIKeyWHYMLCVMAWDPCG-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.83
Rot. Bonds3

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

3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol (PubChem CID 64758276) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol.

Molecular Properties

Compound Name3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol
PubChem CID64758276
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol
SMILESO=[N+]([O-])c1cc(O)ccc1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)9-3-1-2-4-10(9)17-11-6-5-8(19)7-12(11)18(20)21/h5-7,9-10,17,19H,1-4H2
InChIKeyWHYMLCVMAWDPCG-UHFFFAOYSA-N
XLogP3.83
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol?
The IUPAC name of 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol (CID 64758276) is 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol.
What is the SMILES notation for 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol?
The canonical SMILES for 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol is O=[N+]([O-])c1cc(O)ccc1NC1CCCCC1C(F)(F)F.
What is the InChIKey of 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol?
The InChIKey is WHYMLCVMAWDPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)9-3-1-2-4-10(9)17-11-6-5-8(19)7-12(11)18(20)21/h5-7,9-10,17,19H,1-4H2.
What are the key properties of 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol?
3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol has a molecular weight of 304.27 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol is sourced from PubChem (CID 64758276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).