trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride

C13H19Cl2F3N2 — CID 161413657

IUPACtrans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.N[C@H]1CCC(c2ccccc2C(F)(F)F)C[C@@H]1N
InChIInChI=1S/C13H17F3N2.2ClH/c14-13(15,16)10-4-2-1-3-9(10)8-5-6-11(17)12(18)7-8;;/h1-4,8,11-12H,5-7,17-18H2;2*1H/t8?,11-,12-;;/m0../s1
InChIKeyJCEDSENEHAVKIV-HAWLWFHXSA-N
MW331.21 g/mol
LogP3.47
Rot. Bonds1

About trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride

trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 161413657) has the molecular formula C13H19Cl2F3N2 and a molecular weight of 331.21 g/mol. Its IUPAC name is trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Nametrans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride
PubChem CID161413657
Molecular FormulaC13H19Cl2F3N2
Molecular Weight331.21 g/mol
Exact Mass330.09
IUPAC Nametrans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.N[C@H]1CCC(c2ccccc2C(F)(F)F)C[C@@H]1N
InChIInChI=1S/C13H17F3N2.2ClH/c14-13(15,16)10-4-2-1-3-9(10)8-5-6-11(17)12(18)7-8;;/h1-4,8,11-12H,5-7,17-18H2;2*1H/t8?,11-,12-;;/m0../s1
InChIKeyJCEDSENEHAVKIV-HAWLWFHXSA-N
XLogP3.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 139433627
1-chloro-3-[2-(trifluoromethyl)phenyl]cycloheptane
CID 64507732
trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 94603912
trans-(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 94603915
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
4-[2-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 175214465
4-ethyl-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 81014823
2-(2-cyclopropylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 155822751
(3aS,6aS)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 140698565
(3aR,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 130365993
[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 44572757
1-cyclopropyl-2,3-bis(trifluoromethyl)benzene
CID 175858113

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride (CID 161413657) is trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride is Cl.Cl.N[C@H]1CCC(c2ccccc2C(F)(F)F)C[C@@H]1N.
What is the InChIKey of trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is JCEDSENEHAVKIV-HAWLWFHXSA-N. The full InChI is InChI=1S/C13H17F3N2.2ClH/c14-13(15,16)10-4-2-1-3-9(10)8-5-6-11(17)12(18)7-8;;/h1-4,8,11-12H,5-7,17-18H2;2*1H/t8?,11-,12-;;/m0../s1.
What are the key properties of trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride?
trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 331.21 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 161413657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).