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

C21H13BrF11NO — CID 156699980

IUPACN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide
SMILESO=C(c1ccccc1F)N(CC1CC1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H13BrF11NO/c22-14-8-11(18(24,20(28,29)30)21(31,32)33)7-13(19(25,26)27)16(14)34(9-10-5-6-10)17(35)12-3-1-2-4-15(12)23/h1-4,7-8,10H,5-6,9H2
InChIKeyDJZHSCNMYSGAQJ-UHFFFAOYSA-N
MW584.22 g/mol
LogP7.95
Rot. Bonds5

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

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide (PubChem CID 156699980) has the molecular formula C21H13BrF11NO and a molecular weight of 584.22 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide
PubChem CID156699980
Molecular FormulaC21H13BrF11NO
Molecular Weight584.22 g/mol
Exact Mass583.00
IUPAC NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide
SMILESO=C(c1ccccc1F)N(CC1CC1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H13BrF11NO/c22-14-8-11(18(24,20(28,29)30)21(31,32)33)7-13(19(25,26)27)16(14)34(9-10-5-6-10)17(35)12-3-1-2-4-15(12)23/h1-4,7-8,10H,5-6,9H2
InChIKeyDJZHSCNMYSGAQJ-UHFFFAOYSA-N
XLogP7.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.22
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 155683185
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
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
CID 170552093
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
CID 158845288
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-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 163759574
3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide
CID 172552530
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 164806252
[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
2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 154036830
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 118358028
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

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-(cyclopropylmethyl)-2-fluorobenzamide?
The IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide (CID 156699980) is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide?
The canonical SMILES for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide is O=C(c1ccccc1F)N(CC1CC1)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-(cyclopropylmethyl)-2-fluorobenzamide?
The InChIKey is DJZHSCNMYSGAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF11NO/c22-14-8-11(18(24,20(28,29)30)21(31,32)33)7-13(19(25,26)27)16(14)34(9-10-5-6-10)17(35)12-3-1-2-4-15(12)23/h1-4,7-8,10H,5-6,9H2.
What are the key properties of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide?
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-fluorobenzamide has a molecular weight of 584.22 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 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-(cyclopropylmethyl)-2-fluorobenzamide is sourced from PubChem (CID 156699980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).