2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol

C13H15F3N2O3 — CID 22100123

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCCCC1O
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)8-5-6-9(11(7-8)18(20)21)17-10-3-1-2-4-12(10)19/h5-7,10,12,17,19H,1-4H2
InChIKeyGXCRZRZENXLSNT-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.33
Rot. Bonds3

About 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol

2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol (PubChem CID 22100123) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
PubChem CID22100123
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCCCC1O
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)8-5-6-9(11(7-8)18(20)21)17-10-3-1-2-4-12(10)19/h5-7,10,12,17,19H,1-4H2
InChIKeyGXCRZRZENXLSNT-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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-[2-fluoro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 103702887
2-[2-bromo-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 115511652
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 133495358
3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol
CID 64758276
trans-(1R,2R)-2-[2-fluoro-5-(trifluoromethyl)anilino]cyclopentan-1-ol
CID 102733436
N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine
CID 7342345
2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 62361318
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol (CID 22100123) is 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCCCC1O.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol?
The InChIKey is GXCRZRZENXLSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)8-5-6-9(11(7-8)18(20)21)17-10-3-1-2-4-12(10)19/h5-7,10,12,17,19H,1-4H2.
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol?
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol has a molecular weight of 304.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol is sourced from PubChem (CID 22100123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).