1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride

C24H23ClF12N2 — CID 53317536

IUPAC1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CNC2CCCCC2NCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F12N2.ClH/c25-21(26,27)15-7-5-13(17(9-15)23(31,32)33)11-37-19-3-1-2-4-20(19)38-12-14-6-8-16(22(28,29)30)10-18(14)24(34,35)36;/h5-10,19-20,37-38H,1-4,11-12H2;1H
InChIKeyOXDJALIZNKAZSN-UHFFFAOYSA-N
MW602.89 g/mol
LogP8.37
Rot. Bonds6

About 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride

1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride (PubChem CID 53317536) has the molecular formula C24H23ClF12N2 and a molecular weight of 602.89 g/mol. Its IUPAC name is 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride
PubChem CID53317536
Molecular FormulaC24H23ClF12N2
Molecular Weight602.89 g/mol
Exact Mass602.14
IUPAC Name1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CNC2CCCCC2NCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F12N2.ClH/c25-21(26,27)15-7-5-13(17(9-15)23(31,32)33)11-37-19-3-1-2-4-20(19)38-12-14-6-8-16(22(28,29)30)10-18(14)24(34,35)36;/h5-10,19-20,37-38H,1-4,11-12H2;1H
InChIKeyOXDJALIZNKAZSN-UHFFFAOYSA-N
XLogP8.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.89
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride?
The IUPAC name of 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride (CID 53317536) is 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride.
What is the SMILES notation for 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride?
The canonical SMILES for 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride is Cl.FC(F)(F)c1ccc(CNC2CCCCC2NCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride?
The InChIKey is OXDJALIZNKAZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F12N2.ClH/c25-21(26,27)15-7-5-13(17(9-15)23(31,32)33)11-37-19-3-1-2-4-20(19)38-12-14-6-8-16(22(28,29)30)10-18(14)24(34,35)36;/h5-10,19-20,37-38H,1-4,11-12H2;1H.
What are the key properties of 1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride?
1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride has a molecular weight of 602.89 g/mol, XLogP of 8.37, 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[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride is sourced from PubChem (CID 53317536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).