4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide

C13H19F2N3O — CID 86798626

IUPAC4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide
SMILESCn1cncc1CCNC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2N3O/c1-18-9-16-8-11(18)4-7-17-12(19)10-2-5-13(14,15)6-3-10/h8-10H,2-7H2,1H3,(H,17,19)
InChIKeyOCALCTLGQKKFRU-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.90
Rot. Bonds4

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

4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 86798626) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID86798626
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide
SMILESCn1cncc1CCNC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2N3O/c1-18-9-16-8-11(18)4-7-17-12(19)10-2-5-13(14,15)6-3-10/h8-10H,2-7H2,1H3,(H,17,19)
InChIKeyOCALCTLGQKKFRU-UHFFFAOYSA-N
XLogP1.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide (CID 86798626) is 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide is Cn1cncc1CCNC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is OCALCTLGQKKFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-18-9-16-8-11(18)4-7-17-12(19)10-2-5-13(14,15)6-3-10/h8-10H,2-7H2,1H3,(H,17,19).
What are the key properties of 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 271.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 86798626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).