1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride

C22H26Cl2F6N2 — CID 51040821

IUPAC1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cccc(CNC2CCCCC2NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H24F6N2.2ClH/c23-21(24,25)17-7-3-5-15(11-17)13-29-19-9-1-2-10-20(19)30-14-16-6-4-8-18(12-16)22(26,27)28;;/h3-8,11-12,19-20,29-30H,1-2,9-10,13-14H2;2*1H
InChIKeySJSINOMQPMOINE-UHFFFAOYSA-N
MW503.36 g/mol
LogP6.76
Rot. Bonds6

About 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride

1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 51040821) has the molecular formula C22H26Cl2F6N2 and a molecular weight of 503.36 g/mol. Its IUPAC name is 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride
PubChem CID51040821
Molecular FormulaC22H26Cl2F6N2
Molecular Weight503.36 g/mol
Exact Mass502.14
IUPAC Name1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cccc(CNC2CCCCC2NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H24F6N2.2ClH/c23-21(24,25)17-7-3-5-15(11-17)13-29-19-9-1-2-10-20(19)30-14-16-6-4-8-18(12-16)22(26,27)28;;/h3-8,11-12,19-20,29-30H,1-2,9-10,13-14H2;2*1H
InChIKeySJSINOMQPMOINE-UHFFFAOYSA-N
XLogP6.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.36
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 43080931
2-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 43434076
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
2-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentan-1-amine
CID 103701066
2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 19012951
(2S,3S)-2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 67819925
1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040602
2,2-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentan-1-amine
CID 79865086
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
N-[[3-(trifluoromethyl)phenyl]methyl]oxolan-3-amine
CID 63331563
trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
CID 51041024
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 61462002

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride (CID 51040821) is 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride is Cl.Cl.FC(F)(F)c1cccc(CNC2CCCCC2NCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is SJSINOMQPMOINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N2.2ClH/c23-21(24,25)17-7-3-5-15(11-17)13-29-19-9-1-2-10-20(19)30-14-16-6-4-8-18(12-16)22(26,27)28;;/h3-8,11-12,19-20,29-30H,1-2,9-10,13-14H2;2*1H.
What are the key properties of 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride?
1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 503.36 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 51040821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).