N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide

C17H16BrF2NO3 — CID 9220094

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)c2ccccc2Br)ccc1OC(F)F
InChIInChI=1S/C17H16BrF2NO3/c1-10(12-5-3-4-6-13(12)18)21-16(22)11-7-8-14(24-17(19)20)15(9-11)23-2/h3-10,17H,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyJUNQSMPIFLIGEN-JTQLQIEISA-N
MW400.22 g/mol
LogP4.55
Rot. Bonds6

About N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide

N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide (PubChem CID 9220094) has the molecular formula C17H16BrF2NO3 and a molecular weight of 400.22 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
PubChem CID9220094
Molecular FormulaC17H16BrF2NO3
Molecular Weight400.22 g/mol
Exact Mass399.03
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)c2ccccc2Br)ccc1OC(F)F
InChIInChI=1S/C17H16BrF2NO3/c1-10(12-5-3-4-6-13(12)18)21-16(22)11-7-8-14(24-17(19)20)15(9-11)23-2/h3-10,17H,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyJUNQSMPIFLIGEN-JTQLQIEISA-N
XLogP4.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 55380895
4-(difluoromethoxy)-3-ethoxy-N-(1-phenylethyl)benzamide
CID 42906041
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 112762593
4-(difluoromethoxy)-N-[2-(difluoromethoxy)phenyl]-3-methoxybenzamide
CID 8502681
4-(difluoromethoxy)-3-methoxy-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzamide
CID 9315107
4-(difluoromethoxy)-N-[2-[1-[2-(difluoromethoxy)phenyl]propylamino]-2-oxoethyl]-3-methoxybenzamide
CID 55656144
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392488
N-[(1S)-1-(2-bromophenyl)ethyl]-3,5-difluorobenzamide
CID 8759706
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-3-methoxy-4-propan-2-yloxybenzamide
CID 46465379

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide (CID 9220094) is N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide is COc1cc(C(=O)N[C@@H](C)c2ccccc2Br)ccc1OC(F)F.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The InChIKey is JUNQSMPIFLIGEN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16BrF2NO3/c1-10(12-5-3-4-6-13(12)18)21-16(22)11-7-8-14(24-17(19)20)15(9-11)23-2/h3-10,17H,1-2H3,(H,21,22)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide has a molecular weight of 400.22 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide is sourced from PubChem (CID 9220094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).