N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide

C10H9BrF2N2O — CID 167523986

IUPACN-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1)C(F)(F)Br
InChIInChI=1S/C10H9BrF2N2O/c1-7(10(11,12)13)14-15-9(16)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)/b14-7+
InChIKeyQAUBPMRMAIBBGZ-VGOFMYFVSA-N
MW291.10 g/mol
LogP2.78
Rot. Bonds3

About N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide

N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide (PubChem CID 167523986) has the molecular formula C10H9BrF2N2O and a molecular weight of 291.10 g/mol. Its IUPAC name is N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide
PubChem CID167523986
Molecular FormulaC10H9BrF2N2O
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC NameN-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1)C(F)(F)Br
InChIInChI=1S/C10H9BrF2N2O/c1-7(10(11,12)13)14-15-9(16)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)/b14-7+
InChIKeyQAUBPMRMAIBBGZ-VGOFMYFVSA-N
XLogP2.78
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzamide
CID 129248931
N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide
CID 175869908
4-chloro-N-[(Z)-1,1,1-trifluoropropan-2-ylideneamino]benzamide
CID 59956653
3-hydroxy-N-(1,1,1-trifluoropropan-2-ylideneamino)benzamide
CID 3442645
N-[(Z)-4-methylpent-3-en-2-ylideneamino]benzamide
CID 6322956
N-[(E)-1-chloropropan-2-ylideneamino]benzamide
CID 5380278
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
cobalt;bis(N-(1,1,1-trifluoropropan-2-ylideneamino)pyridine-4-carboxamide)
CID 50896973
1-methyl-N-[(E)-1-phenylethylideneamino]pyridin-1-ium-4-carboxamide
CID 51056262
N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
CID 4647274
N-(pentan-3-ylideneamino)benzamide
CID 4611553
N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
CID 11068273

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide?
The IUPAC name of N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide (CID 167523986) is N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide.
What is the SMILES notation for N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide?
The canonical SMILES for N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide is C/C(=N\NC(=O)c1ccccc1)C(F)(F)Br.
What is the InChIKey of N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide?
The InChIKey is QAUBPMRMAIBBGZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C10H9BrF2N2O/c1-7(10(11,12)13)14-15-9(16)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)/b14-7+.
What are the key properties of N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide?
N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide has a molecular weight of 291.10 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide is sourced from PubChem (CID 167523986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).