4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide

C16H12BrF2NO3 — CID 90375275

IUPAC4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](C=O)c2c(F)cccc2F)ccc1Br
InChIInChI=1S/C16H12BrF2NO3/c1-23-14-7-9(5-6-10(14)17)16(22)20-13(8-21)15-11(18)3-2-4-12(15)19/h2-8,13H,1H3,(H,20,22)/t13-/m1/s1
InChIKeyKTDOIWIVZYOPCE-CYBMUJFWSA-N
MW384.18 g/mol
LogP3.41
Rot. Bonds5

About 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide

4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide (PubChem CID 90375275) has the molecular formula C16H12BrF2NO3 and a molecular weight of 384.18 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide
PubChem CID90375275
Molecular FormulaC16H12BrF2NO3
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Name4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](C=O)c2c(F)cccc2F)ccc1Br
InChIInChI=1S/C16H12BrF2NO3/c1-23-14-7-9(5-6-10(14)17)16(22)20-13(8-21)15-11(18)3-2-4-12(15)19/h2-8,13H,1H3,(H,20,22)/t13-/m1/s1
InChIKeyKTDOIWIVZYOPCE-CYBMUJFWSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158
N-[1-(2,6-difluorophenyl)ethyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131636002
4-bromo-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzamide
CID 82867341
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
CID 59949573
N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol
CID 157425911
3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide
CID 81457778
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 59949375
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
4-amino-N-(4-bromo-3-methoxyphenyl)-3,5-difluorobenzamide
CID 82859976
4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide
CID 81284566

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide (CID 90375275) is 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide is COc1cc(C(=O)N[C@H](C=O)c2c(F)cccc2F)ccc1Br.
What is the InChIKey of 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is KTDOIWIVZYOPCE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12BrF2NO3/c1-23-14-7-9(5-6-10(14)17)16(22)20-13(8-21)15-11(18)3-2-4-12(15)19/h2-8,13H,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide?
4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 384.18 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-1-(2,6-difluorophenyl)-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 90375275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).