trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

C13H15F3N2O3 — CID 133495358

IUPACtrans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)9-7-8(5-6-11(9)18(20)21)17-10-3-1-2-4-12(10)19/h5-7,10,12,17,19H,1-4H2/t10-,12-/m0/s1
InChIKeyLTXWQDAWVMITDH-JQWIXIFHSA-N
MW304.27 g/mol
LogP3.33
Rot. Bonds3

About trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (PubChem CID 133495358) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
PubChem CID133495358
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Nametrans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)9-7-8(5-6-11(9)18(20)21)17-10-3-1-2-4-12(10)19/h5-7,10,12,17,19H,1-4H2/t10-,12-/m0/s1
InChIKeyLTXWQDAWVMITDH-JQWIXIFHSA-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

trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
CID 99857886
2-[4-chloro-3-(trifluoromethyl)anilino]cycloheptan-1-ol
CID 60900430
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
[1-[4-nitro-3-(trifluoromethyl)anilino]cyclopentyl]methanol
CID 11472201
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (CID 133495358) is trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is O=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)cc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The InChIKey is LTXWQDAWVMITDH-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)9-7-8(5-6-11(9)18(20)21)17-10-3-1-2-4-12(10)19/h5-7,10,12,17,19H,1-4H2/t10-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?
trans-(1S,2S)-2-[4-nitro-3-(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 trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is sourced from PubChem (CID 133495358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).