3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide

C13H16F2N2O — CID 155303825

IUPAC3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide
SMILES[H]/N=C(\C)C(C)NC(=O)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C13H16F2N2O/c1-8(16)9(2)17-12(18)10-5-4-6-11(7-10)13(3,14)15/h4-7,9,16H,1-3H3,(H,17,18)/b16-8+
InChIKeyYMHYNRSOMSRPJV-LZYBPNLTSA-N
MW254.28 g/mol
LogP2.96
Rot. Bonds4

About 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide

3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide (PubChem CID 155303825) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide
PubChem CID155303825
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide
SMILES[H]/N=C(\C)C(C)NC(=O)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C13H16F2N2O/c1-8(16)9(2)17-12(18)10-5-4-6-11(7-10)13(3,14)15/h4-7,9,16H,1-3H3,(H,17,18)/b16-8+
InChIKeyYMHYNRSOMSRPJV-LZYBPNLTSA-N
XLogP2.96
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
CID 114389842
N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide
CID 177013336
N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 94667832
3-chloro-N-(3-oxobutan-2-yl)benzamide
CID 64997142
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
1-(1,1-difluoroethyl)-3-prop-1-en-2-ylbenzene
CID 134569595
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
1-[3-(1,1-difluoroethyl)phenyl]propan-1-one
CID 162577233
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide (CID 155303825) is 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide is [H]/N=C(\C)C(C)NC(=O)c1cccc(C(C)(F)F)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide?
The InChIKey is YMHYNRSOMSRPJV-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-8(16)9(2)17-12(18)10-5-4-6-11(7-10)13(3,14)15/h4-7,9,16H,1-3H3,(H,17,18)/b16-8+.
What are the key properties of 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide?
3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide has a molecular weight of 254.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-(3-iminobutan-2-yl)benzamide is sourced from PubChem (CID 155303825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).