trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol

C12H14F3NO — CID 102731209

IUPACtrans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3NO/c13-7-5-9(15)11(6-8(7)14)16-10-3-1-2-4-12(10)17/h5-6,10,12,16-17H,1-4H2/t10-,12-/m1/s1
InChIKeyWITCJDOZRZPLON-ZYHUDNBSSA-N
MW245.24 g/mol
LogP2.82
Rot. Bonds2

About trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol

trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol (PubChem CID 102731209) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol
PubChem CID102731209
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Nametrans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3NO/c13-7-5-9(15)11(6-8(7)14)16-10-3-1-2-4-12(10)17/h5-6,10,12,16-17H,1-4H2/t10-,12-/m1/s1
InChIKeyWITCJDOZRZPLON-ZYHUDNBSSA-N
XLogP2.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-(5-bromo-2,4-difluoroanilino)cyclopentan-1-ol
CID 102853369
trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol
CID 102731106
2-(2,3,5-trifluoroanilino)cyclohexan-1-ol
CID 55118688
1-(2-hydroxycyclohexyl)-3-(2,4,5-trifluorophenyl)urea
CID 111103807
2-(4-bromo-2-fluoroanilino)cycloheptan-1-ol
CID 60898844
2-[2-fluoro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 103702887
trans-(1S,2S)-2-(3,4-difluoroanilino)cyclohexan-1-ol
CID 102730932
2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline
CID 62815537
trans-(1S,2S)-2-(2-fluoroanilino)cyclopentan-1-ol
CID 93345872
trans-(1S,2S)-2-(2-fluoro-5-methylanilino)cyclopentan-1-ol
CID 93345925
trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol
CID 102730953
N-(2,3-dimethylcyclohexyl)-2,4,5-trifluoroaniline
CID 64760115

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol (CID 102731209) is trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1cc(F)c(F)cc1F.
What is the InChIKey of trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol?
The InChIKey is WITCJDOZRZPLON-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-7-5-9(15)11(6-8(7)14)16-10-3-1-2-4-12(10)17/h5-6,10,12,16-17H,1-4H2/t10-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol?
trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol has a molecular weight of 245.24 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol is sourced from PubChem (CID 102731209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).