2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide

C13H19FN2O — CID 146427431

IUPAC2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)N1CC(NC(=O)C2=C(F)C=CCC2)C1
InChIInChI=1S/C13H19FN2O/c1-9(2)16-7-10(8-16)15-13(17)11-5-3-4-6-12(11)14/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,15,17)
InChIKeyPCQPXRBJMYJNNX-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.77
Rot. Bonds3

About 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide

2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 146427431) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID146427431
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)N1CC(NC(=O)C2=C(F)C=CCC2)C1
InChIInChI=1S/C13H19FN2O/c1-9(2)16-7-10(8-16)15-13(17)11-5-3-4-6-12(11)14/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,15,17)
InChIKeyPCQPXRBJMYJNNX-UHFFFAOYSA-N
XLogP1.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-fluorocyclohexa-1,3-diene-1-carboxamide
CID 121322277
6-amino-N-(6-amino-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)hexanamide
CID 143955319
3-(2-fluorocyclohexa-1,5-dien-1-yl)-N-[(2R)-1-[(4E)-3-methylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propan-2-yl]propanamide
CID 145077816
(Z,4E)-N-[(2R)-1-aminopropan-2-yl]-4-(1-fluoroethylidene)oct-5-enamide
CID 145077821
N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide
CID 145077823
3-(2-fluorocyclohexa-1,5-dien-1-yl)-N-[(2S)-1-[(4E)-3-methylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propan-2-yl]propanamide
CID 145077832
2-[5-[2-(3-Fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 146182975
2-[5-[(3,3-Difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]pentanamide
CID 146183455
2-[5-[2-(3-Fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 146186709
2-[5-[(3-Fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 153352765
2-[3-Fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]pentanamide
CID 156283441
2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N,4-dimethylpentanamide
CID 156283676

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide (CID 146427431) is 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide is CC(C)N1CC(NC(=O)C2=C(F)C=CCC2)C1.
What is the InChIKey of 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is PCQPXRBJMYJNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-9(2)16-7-10(8-16)15-13(17)11-5-3-4-6-12(11)14/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,15,17).
What are the key properties of 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide?
2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 238.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-propan-2-ylazetidin-3-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 146427431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).