cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine

C12H20F2N4 — CID 156745900

IUPACcis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine
SMILESCC(C)Cc1cn([C@H]2CCCC(F)(F)[C@@H]2N)nn1
InChIInChI=1S/C12H20F2N4/c1-8(2)6-9-7-18(17-16-9)10-4-3-5-12(13,14)11(10)15/h7-8,10-11H,3-6,15H2,1-2H3/t10-,11+/m0/s1
InChIKeyJTGKHFGGPSWHKY-WDEREUQCSA-N
MW258.32 g/mol
LogP2.16
Rot. Bonds3

About cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine

cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine (PubChem CID 156745900) has the molecular formula C12H20F2N4 and a molecular weight of 258.32 g/mol. Its IUPAC name is cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine
PubChem CID156745900
Molecular FormulaC12H20F2N4
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Namecis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine
SMILESCC(C)Cc1cn([C@H]2CCCC(F)(F)[C@@H]2N)nn1
InChIInChI=1S/C12H20F2N4/c1-8(2)6-9-7-18(17-16-9)10-4-3-5-12(13,14)11(10)15/h7-8,10-11H,3-6,15H2,1-2H3/t10-,11+/m0/s1
InChIKeyJTGKHFGGPSWHKY-WDEREUQCSA-N
XLogP2.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine?
The IUPAC name of cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine (CID 156745900) is cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine?
The canonical SMILES for cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine is CC(C)Cc1cn([C@H]2CCCC(F)(F)[C@@H]2N)nn1.
What is the InChIKey of cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine?
The InChIKey is JTGKHFGGPSWHKY-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20F2N4/c1-8(2)6-9-7-18(17-16-9)10-4-3-5-12(13,14)11(10)15/h7-8,10-11H,3-6,15H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine?
cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine has a molecular weight of 258.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,6S)-2,2-difluoro-6-[4-(2-methylpropyl)triazol-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 156745900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).