3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide

C12H17F2N3O — CID 114226474

IUPAC3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESO=C(NCCc1ncc[nH]1)C1CCCC(F)(F)C1
InChIInChI=1S/C12H17F2N3O/c13-12(14)4-1-2-9(8-12)11(18)17-5-3-10-15-6-7-16-10/h6-7,9H,1-5,8H2,(H,15,16)(H,17,18)
InChIKeyROKLRBYVPJGWBS-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.89
Rot. Bonds4

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

3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 114226474) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID114226474
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESO=C(NCCc1ncc[nH]1)C1CCCC(F)(F)C1
InChIInChI=1S/C12H17F2N3O/c13-12(14)4-1-2-9(8-12)11(18)17-5-3-10-15-6-7-16-10/h6-7,9H,1-5,8H2,(H,15,16)(H,17,18)
InChIKeyROKLRBYVPJGWBS-UHFFFAOYSA-N
XLogP1.89
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide (CID 114226474) is 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide is O=C(NCCc1ncc[nH]1)C1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is ROKLRBYVPJGWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c13-12(14)4-1-2-9(8-12)11(18)17-5-3-10-15-6-7-16-10/h6-7,9H,1-5,8H2,(H,15,16)(H,17,18).
What are the key properties of 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide?
3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 257.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 114226474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).