cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol

C14H17F4NO2 — CID 155556859

IUPACcis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol
SMILESCOc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIInChI=1S/C14H17F4NO2/c1-21-11-8-9(5-6-10(11)15)19-12-4-2-3-7-13(12,20)14(16,17)18/h5-6,8,12,19-20H,2-4,7H2,1H3/t12-,13-/m1/s1
InChIKeyCWRARANSONEPBZ-CHWSQXEVSA-N
MW307.29 g/mol
LogP3.48
Rot. Bonds3

About cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol

cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 155556859) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol
PubChem CID155556859
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Namecis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol
SMILESCOc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIInChI=1S/C14H17F4NO2/c1-21-11-8-9(5-6-10(11)15)19-12-4-2-3-7-13(12,20)14(16,17)18/h5-6,8,12,19-20H,2-4,7H2,1H3/t12-,13-/m1/s1
InChIKeyCWRARANSONEPBZ-CHWSQXEVSA-N
XLogP3.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol (CID 155556859) is cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol is COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F.
What is the InChIKey of cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is CWRARANSONEPBZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-21-11-8-9(5-6-10(11)15)19-12-4-2-3-7-13(12,20)14(16,17)18/h5-6,8,12,19-20H,2-4,7H2,1H3/t12-,13-/m1/s1.
What are the key properties of cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol?
cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 307.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 155556859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).