3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide

C13H20F2N2O — CID 114226523

IUPAC3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC1=CCNCC1)C1CCCC(F)(F)C1
InChIInChI=1S/C13H20F2N2O/c14-13(15)5-1-2-11(8-13)12(18)17-9-10-3-6-16-7-4-10/h3,11,16H,1-2,4-9H2,(H,17,18)
InChIKeyGHXVJBBVCKDDBT-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.85
Rot. Bonds3

About 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide

3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 114226523) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID114226523
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC1=CCNCC1)C1CCCC(F)(F)C1
InChIInChI=1S/C13H20F2N2O/c14-13(15)5-1-2-11(8-13)12(18)17-9-10-3-6-16-7-4-10/h3,11,16H,1-2,4-9H2,(H,17,18)
InChIKeyGHXVJBBVCKDDBT-UHFFFAOYSA-N
XLogP1.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-cyclohexen-1-yl)ethyl]-2-cyclohexylacetamide
CID 848109
N-[2-(cyclohexen-1-yl)ethyl]cyclohexanecarboxamide
CID 4621429
N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide
CID 50975791
3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
CID 70897094
3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
CID 70897140
3-amino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
CID 70897200
(4R)-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexene-1-carboxamide
CID 89423528
4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 91223950
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 128104626
(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 169023692
N-[(E)-4,4,4-trifluorobut-2-enyl]cyclohexanecarboxamide
CID 169226618
N-[(Z)-4,4,4-trifluorobut-2-enyl]cyclohexanecarboxamide
CID 169226634

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide (CID 114226523) is 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide is O=C(NCC1=CCNCC1)C1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is GHXVJBBVCKDDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c14-13(15)5-1-2-11(8-13)12(18)17-9-10-3-6-16-7-4-10/h3,11,16H,1-2,4-9H2,(H,17,18).
What are the key properties of 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide?
3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 258.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 114226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).