N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide

C19H13BrF12N2OS — CID 140535149

IUPACN-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide
SMILESCNc1cccc(C(=O)Nc2ccccc2S(Br)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C19H13BrF12N2OS/c1-33-11-6-4-5-10(9-11)14(35)34-12-7-2-3-8-13(12)36(20,19(31,32)18(28,29)30)15(21,16(22,23)24)17(25,26)27/h2-9,33H,1H3,(H,34,35)
InChIKeyLUZAZURMVHDXNX-UHFFFAOYSA-N
MW625.27 g/mol
LogP8.40
Rot. Bonds6

About N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide

N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide (PubChem CID 140535149) has the molecular formula C19H13BrF12N2OS and a molecular weight of 625.27 g/mol. Its IUPAC name is N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide.

Molecular Properties

Compound NameN-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide
PubChem CID140535149
Molecular FormulaC19H13BrF12N2OS
Molecular Weight625.27 g/mol
Exact Mass623.97
IUPAC NameN-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide
SMILESCNc1cccc(C(=O)Nc2ccccc2S(Br)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C19H13BrF12N2OS/c1-33-11-6-4-5-10(9-11)14(35)34-12-7-2-3-8-13(12)36(20,19(31,32)18(28,29)30)15(21,16(22,23)24)17(25,26)27/h2-9,33H,1H3,(H,34,35)
InChIKeyLUZAZURMVHDXNX-UHFFFAOYSA-N
XLogP8.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.27
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide with MolForge

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Related Compounds

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3-bromo-4-methyl-N-(2-sulfamoylphenyl)benzamide
CID 81459721
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[(4-chlorophenyl)sulfamoyl]-N-(2-methylsulfonylphenyl)benzamide
CID 70115356
[3-(methylamino)phenyl]-phenylmethanone
CID 19894083
N-(2-bromophenyl)-3-(trifluoromethyl)benzamide
CID 2561322
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CID 36705442

Frequently Asked Questions

What is the IUPAC name of N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide?
The IUPAC name of N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide (CID 140535149) is N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide.
What is the SMILES notation for N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide?
The canonical SMILES for N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide is CNc1cccc(C(=O)Nc2ccccc2S(Br)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide?
The InChIKey is LUZAZURMVHDXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF12N2OS/c1-33-11-6-4-5-10(9-11)14(35)34-12-7-2-3-8-13(12)36(20,19(31,32)18(28,29)30)15(21,16(22,23)24)17(25,26)27/h2-9,33H,1H3,(H,34,35).
What are the key properties of N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide?
N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide has a molecular weight of 625.27 g/mol, XLogP of 8.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide is sourced from PubChem (CID 140535149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).