3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide

C19H14BrF8NO — CID 87221630

IUPAC3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C19H14BrF8NO/c1-3-10-7-12(17(22,18(23,24)25)19(26,27)28)6-9(2)15(10)29-16(30)11-4-5-14(21)13(20)8-11/h4-8H,3H2,1-2H3,(H,29,30)
InChIKeyYSBFIYLLJRIVRF-UHFFFAOYSA-N
MW504.22 g/mol
LogP7.00
Rot. Bonds4

About 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide

3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide (PubChem CID 87221630) has the molecular formula C19H14BrF8NO and a molecular weight of 504.22 g/mol. Its IUPAC name is 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
PubChem CID87221630
Molecular FormulaC19H14BrF8NO
Molecular Weight504.22 g/mol
Exact Mass503.01
IUPAC Name3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C19H14BrF8NO/c1-3-10-7-12(17(22,18(23,24)25)19(26,27)28)6-9(2)15(10)29-16(30)11-4-5-14(21)13(20)8-11/h4-8H,3H2,1-2H3,(H,29,30)
InChIKeyYSBFIYLLJRIVRF-UHFFFAOYSA-N
XLogP7.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.22
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
3-bromo-N-(2,6-dimethylphenyl)-4-fluorobenzamide
CID 103714167
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 86666614
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-1-nitroso-2,3-dihydro-1H-indene-5-carboxamide
CID 123637666
[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 88531191
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 89104206
1-(cyclopropanecarbonylamino)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 50938847
3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87221503
4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide
CID 44598519
3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
CID 59226974

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide?
The IUPAC name of 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide (CID 87221630) is 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide?
The InChIKey is YSBFIYLLJRIVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF8NO/c1-3-10-7-12(17(22,18(23,24)25)19(26,27)28)6-9(2)15(10)29-16(30)11-4-5-14(21)13(20)8-11/h4-8H,3H2,1-2H3,(H,29,30).
What are the key properties of 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide?
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide has a molecular weight of 504.22 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 87221630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).