(1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride

C13H19Cl2F3N2O — CID 139433706

IUPAC(1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.N[C@H]1CC[C@](O)(c2cccc(C(F)(F)F)c2)C[C@@H]1N
InChIInChI=1S/C13H17F3N2O.2ClH/c14-13(15,16)9-3-1-2-8(6-9)12(19)5-4-10(17)11(18)7-12;;/h1-3,6,10-11,19H,4-5,7,17-18H2;2*1H/t10-,11-,12+;;/m0../s1
InChIKeyOFZXCRZVZGYDGX-KTEWQINWSA-N
MW347.21 g/mol
LogP2.58
Rot. Bonds1

About (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride

(1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 139433706) has the molecular formula C13H19Cl2F3N2O and a molecular weight of 347.21 g/mol. Its IUPAC name is (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride
PubChem CID139433706
Molecular FormulaC13H19Cl2F3N2O
Molecular Weight347.21 g/mol
Exact Mass346.08
IUPAC Name(1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.N[C@H]1CC[C@](O)(c2cccc(C(F)(F)F)c2)C[C@@H]1N
InChIInChI=1S/C13H17F3N2O.2ClH/c14-13(15,16)9-3-1-2-8(6-9)12(19)5-4-10(17)11(18)7-12;;/h1-3,6,10-11,19H,4-5,7,17-18H2;2*1H/t10-,11-,12+;;/m0../s1
InChIKeyOFZXCRZVZGYDGX-KTEWQINWSA-N
XLogP2.58
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3R)-3-amino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 139444270
3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955702
potassium 4-[3-(trifluoromethyl)phenyl]piperidin-1-id-4-ol
CID 143698382
4-fluoro-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 112562450
9-methyl-3-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171955706
cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
2,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 64754384
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
CID 139559114
1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene
CID 105464720
cis-(1R,3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 99996074

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride (CID 139433706) is (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride is Cl.Cl.N[C@H]1CC[C@](O)(c2cccc(C(F)(F)F)c2)C[C@@H]1N.
What is the InChIKey of (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is OFZXCRZVZGYDGX-KTEWQINWSA-N. The full InChI is InChI=1S/C13H17F3N2O.2ClH/c14-13(15,16)9-3-1-2-8(6-9)12(19)5-4-10(17)11(18)7-12;;/h1-3,6,10-11,19H,4-5,7,17-18H2;2*1H/t10-,11-,12+;;/m0../s1.
What are the key properties of (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride?
(1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 347.21 g/mol, XLogP of 2.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3,4-diamino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 139433706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).