N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide

C21H10BrF11N2O4 — CID 172552532

IUPACN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1F)N(C(=O)C1CC1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H10BrF11N2O4/c22-12-7-9(18(24,20(28,29)30)21(31,32)33)6-11(19(25,26)27)15(12)34(16(36)8-4-5-8)17(37)10-2-1-3-13(14(10)23)35(38)39/h1-3,6-8H,4-5H2
InChIKeyNVONUEVLNGUWPD-UHFFFAOYSA-N
MW643.20 g/mol
LogP7.39
Rot. Bonds5

About N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide (PubChem CID 172552532) has the molecular formula C21H10BrF11N2O4 and a molecular weight of 643.20 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide
PubChem CID172552532
Molecular FormulaC21H10BrF11N2O4
Molecular Weight643.20 g/mol
Exact Mass641.96
IUPAC NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1F)N(C(=O)C1CC1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H10BrF11N2O4/c22-12-7-9(18(24,20(28,29)30)21(31,32)33)6-11(19(25,26)27)15(12)34(16(36)8-4-5-8)17(37)10-2-1-3-13(14(10)23)35(38)39/h1-3,6-8H,4-5H2
InChIKeyNVONUEVLNGUWPD-UHFFFAOYSA-N
XLogP7.39
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.20
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide
CID 172552530
2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide
CID 87289162
[3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid
CID 156509559
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154
3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 87359863
N-[3-[2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-methylbenzamide
CID 58298663
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide
CID 87289015
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 163583575
2-fluoro-N-(2-fluorobenzoyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 18543617

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide?
The IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide (CID 172552532) is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide?
The canonical SMILES for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide is O=C(c1cccc([N+](=O)[O-])c1F)N(C(=O)C1CC1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide?
The InChIKey is NVONUEVLNGUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrF11N2O4/c22-12-7-9(18(24,20(28,29)30)21(31,32)33)6-11(19(25,26)27)15(12)34(16(36)8-4-5-8)17(37)10-2-1-3-13(14(10)23)35(38)39/h1-3,6-8H,4-5H2.
What are the key properties of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide?
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide has a molecular weight of 643.20 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide is sourced from PubChem (CID 172552532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).