3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide

C17H12BrF6NO2 — CID 163265679

IUPAC3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide
SMILESO=C(NCC(F)(F)[C@@H](O)c1ccc(F)cc1)c1c(C(F)F)ccc(Br)c1F
InChIInChI=1S/C17H12BrF6NO2/c18-11-6-5-10(15(21)22)12(13(11)20)16(27)25-7-17(23,24)14(26)8-1-3-9(19)4-2-8/h1-6,14-15,26H,7H2,(H,25,27)/t14-/m0/s1
InChIKeyRYLJNDPIEGAYGQ-AWEZNQCLSA-N
MW456.18 g/mol
LogP4.76
Rot. Bonds6

About 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide

3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide (PubChem CID 163265679) has the molecular formula C17H12BrF6NO2 and a molecular weight of 456.18 g/mol. Its IUPAC name is 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide
PubChem CID163265679
Molecular FormulaC17H12BrF6NO2
Molecular Weight456.18 g/mol
Exact Mass455.00
IUPAC Name3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide
SMILESO=C(NCC(F)(F)[C@@H](O)c1ccc(F)cc1)c1c(C(F)F)ccc(Br)c1F
InChIInChI=1S/C17H12BrF6NO2/c18-11-6-5-10(15(21)22)12(13(11)20)16(27)25-7-17(23,24)14(26)8-1-3-9(19)4-2-8/h1-6,14-15,26H,7H2,(H,25,27)/t14-/m0/s1
InChIKeyRYLJNDPIEGAYGQ-AWEZNQCLSA-N
XLogP4.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.18
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone
CID 131278161
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 164740500
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-(fluoromethyl)benzamide
CID 163265736
3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide
CID 163265596
4-fluoro-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103528310
3-bromo-2,6-difluoro-N-(2-methylpropyl)benzamide
CID 83405802
2-bromo-5-iodo-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103528337
2-fluoro-6-hydroxy-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103528795
(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanamide
CID 163265678
1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
CID 83409943
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide
CID 166595915
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide (CID 163265679) is 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide is O=C(NCC(F)(F)[C@@H](O)c1ccc(F)cc1)c1c(C(F)F)ccc(Br)c1F.
What is the InChIKey of 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide?
The InChIKey is RYLJNDPIEGAYGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12BrF6NO2/c18-11-6-5-10(15(21)22)12(13(11)20)16(27)25-7-17(23,24)14(26)8-1-3-9(19)4-2-8/h1-6,14-15,26H,7H2,(H,25,27)/t14-/m0/s1.
What are the key properties of 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide?
3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide has a molecular weight of 456.18 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide is sourced from PubChem (CID 163265679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).