N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide

C16H18F2N2O2 — CID 95624826

IUPACN-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide
SMILESO=C(NCCNC(=O)[C@@H]1CC=CCC1)c1c(F)cccc1F
InChIInChI=1S/C16H18F2N2O2/c17-12-7-4-8-13(18)14(12)16(22)20-10-9-19-15(21)11-5-2-1-3-6-11/h1-2,4,7-8,11H,3,5-6,9-10H2,(H,19,21)(H,20,22)/t11-/m1/s1
InChIKeyZJODVVZFWZAYKH-LLVKDONJSA-N
MW308.33 g/mol
LogP2.17
Rot. Bonds5

About N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide

N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide (PubChem CID 95624826) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide
PubChem CID95624826
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC NameN-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide
SMILESO=C(NCCNC(=O)[C@@H]1CC=CCC1)c1c(F)cccc1F
InChIInChI=1S/C16H18F2N2O2/c17-12-7-4-8-13(18)14(12)16(22)20-10-9-19-15(21)11-5-2-1-3-6-11/h1-2,4,7-8,11H,3,5-6,9-10H2,(H,19,21)(H,20,22)/t11-/m1/s1
InChIKeyZJODVVZFWZAYKH-LLVKDONJSA-N
XLogP2.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-2,6-difluorobenzamide
CID 56789006
(1R)-N-[2-(2-fluorophenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 39911564
N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide
CID 167920644
(1R)-N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 25474228
3-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24699989
(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide
CID 97007823
N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 122569155
2-chloro-N-[2-(cyclopropylamino)ethyl]-6-fluorobenzamide
CID 62664556
N-(3-amino-3-phenylpropyl)cyclohex-3-ene-1-carboxamide
CID 80506610
(1S)-N'-[2-(2-fluorophenyl)sulfanylacetyl]cyclohex-3-ene-1-carbohydrazide
CID 26785346
(1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide
CID 97240363
(1R)-N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 100696828

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide (CID 95624826) is N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide is O=C(NCCNC(=O)[C@@H]1CC=CCC1)c1c(F)cccc1F.
What is the InChIKey of N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide?
The InChIKey is ZJODVVZFWZAYKH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c17-12-7-4-8-13(18)14(12)16(22)20-10-9-19-15(21)11-5-2-1-3-6-11/h1-2,4,7-8,11H,3,5-6,9-10H2,(H,19,21)(H,20,22)/t11-/m1/s1.
What are the key properties of N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide?
N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide has a molecular weight of 308.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 95624826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).