4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide

C11H16F2N4O — CID 146075766

IUPAC4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCn1cnc(CNC(=O)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C11H16F2N4O/c1-17-7-15-9(16-17)6-14-10(18)8-2-4-11(12,13)5-3-8/h7-8H,2-6H2,1H3,(H,14,18)
InChIKeyXMFQKDXGOJQOMP-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.26
Rot. Bonds3

About 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 146075766) has the molecular formula C11H16F2N4O and a molecular weight of 258.27 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID146075766
Molecular FormulaC11H16F2N4O
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC Name4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCn1cnc(CNC(=O)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C11H16F2N4O/c1-17-7-15-9(16-17)6-14-10(18)8-2-4-11(12,13)5-3-8/h7-8H,2-6H2,1H3,(H,14,18)
InChIKeyXMFQKDXGOJQOMP-UHFFFAOYSA-N
XLogP1.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide (CID 146075766) is 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide is Cn1cnc(CNC(=O)C2CCC(F)(F)CC2)n1.
What is the InChIKey of 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is XMFQKDXGOJQOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O/c1-17-7-15-9(16-17)6-14-10(18)8-2-4-11(12,13)5-3-8/h7-8H,2-6H2,1H3,(H,14,18).
What are the key properties of 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 258.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146075766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).