4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine

C9H14F2N4 — CID 146389227

IUPAC4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESNC1CCC(c2ncn(C(F)F)n2)CC1
InChIInChI=1S/C9H14F2N4/c10-9(11)15-5-13-8(14-15)6-1-3-7(12)4-2-6/h5-7,9H,1-4,12H2
InChIKeyCUMCMAJDHBMFAH-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.66
Rot. Bonds2

About 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine

4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine (PubChem CID 146389227) has the molecular formula C9H14F2N4 and a molecular weight of 216.23 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
PubChem CID146389227
Molecular FormulaC9H14F2N4
Molecular Weight216.23 g/mol
Exact Mass216.12
IUPAC Name4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESNC1CCC(c2ncn(C(F)F)n2)CC1
InChIInChI=1S/C9H14F2N4/c10-9(11)15-5-13-8(14-15)6-1-3-7(12)4-2-6/h5-7,9H,1-4,12H2
InChIKeyCUMCMAJDHBMFAH-UHFFFAOYSA-N
XLogP1.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The IUPAC name of 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine (CID 146389227) is 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine is NC1CCC(c2ncn(C(F)F)n2)CC1.
What is the InChIKey of 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The InChIKey is CUMCMAJDHBMFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4/c10-9(11)15-5-13-8(14-15)6-1-3-7(12)4-2-6/h5-7,9H,1-4,12H2.
What are the key properties of 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine?
4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine has a molecular weight of 216.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 146389227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).