N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide

C23H12BrClF8N2O2 — CID 87358803

IUPACN-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide
SMILESNC(=O)c1cccc(-c2cccc(C(=O)Nc3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Br)c2F)c1
InChIInChI=1S/C23H12BrClF8N2O2/c24-15-8-12(21(27,22(28,29)30)23(31,32)33)9-16(25)18(15)35-20(37)14-6-2-5-13(17(14)26)10-3-1-4-11(7-10)19(34)36/h1-9H,(H2,34,36)(H,35,37)
InChIKeyIWWUQSJNPNMZMM-UHFFFAOYSA-N
MW615.70 g/mol
LogP7.55
Rot. Bonds5

About N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide

N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide (PubChem CID 87358803) has the molecular formula C23H12BrClF8N2O2 and a molecular weight of 615.70 g/mol. Its IUPAC name is N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide
PubChem CID87358803
Molecular FormulaC23H12BrClF8N2O2
Molecular Weight615.70 g/mol
Exact Mass613.96
IUPAC NameN-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide
SMILESNC(=O)c1cccc(-c2cccc(C(=O)Nc3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Br)c2F)c1
InChIInChI=1S/C23H12BrClF8N2O2/c24-15-8-12(21(27,22(28,29)30)23(31,32)33)9-16(25)18(15)35-20(37)14-6-2-5-13(17(14)26)10-3-1-4-11(7-10)19(34)36/h1-9H,(H2,34,36)(H,35,37)
InChIKeyIWWUQSJNPNMZMM-UHFFFAOYSA-N
XLogP7.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzamido-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 153361413
3-amino-N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide;N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-(propylamino)benzamide;methanol
CID 160770244
3-bromo-N-(2-bromo-6-chloro-4-fluorophenyl)-2-fluorobenzamide
CID 107470673
2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide
CID 87289162
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide
CID 130328437
3-[benzoyl(methyl)amino]-N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 87288766
3-[benzamido(fluoro)methyl]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 155754129
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-chloropyridine-3-carboxamide
CID 87288929
2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87289175
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide
CID 87300902
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 87288995
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide
CID 156787357

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide?
The IUPAC name of N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide (CID 87358803) is N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide?
The canonical SMILES for N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide is NC(=O)c1cccc(-c2cccc(C(=O)Nc3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Br)c2F)c1.
What is the InChIKey of N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide?
The InChIKey is IWWUQSJNPNMZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrClF8N2O2/c24-15-8-12(21(27,22(28,29)30)23(31,32)33)9-16(25)18(15)35-20(37)14-6-2-5-13(17(14)26)10-3-1-4-11(7-10)19(34)36/h1-9H,(H2,34,36)(H,35,37).
What are the key properties of N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide?
N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide has a molecular weight of 615.70 g/mol, XLogP of 7.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide is sourced from PubChem (CID 87358803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).