2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide

C18H17BrF2N2O2 — CID 9016538

IUPAC2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide
SMILESC/C(CCc1ccc(OC(F)F)cc1)=N/NC(=O)c1ccccc1Br
InChIInChI=1S/C18H17BrF2N2O2/c1-12(22-23-17(24)15-4-2-3-5-16(15)19)6-7-13-8-10-14(11-9-13)25-18(20)21/h2-5,8-11,18H,6-7H2,1H3,(H,23,24)/b22-12-
InChIKeyLGAIOGRDBHUMHI-UUYOSTAYSA-N
MW411.25 g/mol
LogP4.79
Rot. Bonds7

About 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide

2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide (PubChem CID 9016538) has the molecular formula C18H17BrF2N2O2 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide
PubChem CID9016538
Molecular FormulaC18H17BrF2N2O2
Molecular Weight411.25 g/mol
Exact Mass410.04
IUPAC Name2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide
SMILESC/C(CCc1ccc(OC(F)F)cc1)=N/NC(=O)c1ccccc1Br
InChIInChI=1S/C18H17BrF2N2O2/c1-12(22-23-17(24)15-4-2-3-5-16(15)19)6-7-13-8-10-14(11-9-13)25-18(20)21/h2-5,8-11,18H,6-7H2,1H3,(H,23,24)/b22-12-
InChIKeyLGAIOGRDBHUMHI-UUYOSTAYSA-N
XLogP4.79
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-2-pyrrol-1-ylbenzamide
CID 9012395
2-bromo-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 7937148
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzamide
CID 42006664
N'-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]-N-(4-methylphenyl)oxamide
CID 9179511
2-bromo-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 4307399
N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]pyridin-2-amine
CID 9121907
2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
CID 9016507
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 171980942
N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657
2-bromo-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 699177
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
2-bromo-N-[2-oxo-2-[(2E)-2-pentan-2-ylidenehydrazinyl]ethyl]benzamide
CID 171980714

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide (CID 9016538) is 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide is C/C(CCc1ccc(OC(F)F)cc1)=N/NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide?
The InChIKey is LGAIOGRDBHUMHI-UUYOSTAYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2/c1-12(22-23-17(24)15-4-2-3-5-16(15)19)6-7-13-8-10-14(11-9-13)25-18(20)21/h2-5,8-11,18H,6-7H2,1H3,(H,23,24)/b22-12-.
What are the key properties of 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide?
2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide has a molecular weight of 411.25 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide is sourced from PubChem (CID 9016538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).