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

C20H16BrClF7NO — CID 88531405

IUPAC3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CCl)c(Br)c1
InChIInChI=1S/C20H16BrClF7NO/c1-3-11-7-14(18(23,19(24,25)26)20(27,28)29)6-10(2)16(11)30-17(31)12-4-5-13(9-22)15(21)8-12/h4-8H,3,9H2,1-2H3,(H,30,31)
InChIKeyMRAQWRKOSONEJC-UHFFFAOYSA-N
MW534.70 g/mol
LogP7.60
Rot. Bonds5

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

3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide (PubChem CID 88531405) has the molecular formula C20H16BrClF7NO and a molecular weight of 534.70 g/mol. Its IUPAC name is 3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
PubChem CID88531405
Molecular FormulaC20H16BrClF7NO
Molecular Weight534.70 g/mol
Exact Mass533.00
IUPAC Name3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CCl)c(Br)c1
InChIInChI=1S/C20H16BrClF7NO/c1-3-11-7-14(18(23,19(24,25)26)20(27,28)29)6-10(2)16(11)30-17(31)12-4-5-13(9-22)15(21)8-12/h4-8H,3,9H2,1-2H3,(H,30,31)
InChIKeyMRAQWRKOSONEJC-UHFFFAOYSA-N
XLogP7.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
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
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-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 88531281
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
3-chloro-N-[3-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 42641000
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-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide?
The IUPAC name of 3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide (CID 88531405) is 3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide?
The canonical SMILES for 3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CCl)c(Br)c1.
What is the InChIKey of 3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide?
The InChIKey is MRAQWRKOSONEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF7NO/c1-3-11-7-14(18(23,19(24,25)26)20(27,28)29)6-10(2)16(11)30-17(31)12-4-5-13(9-22)15(21)8-12/h4-8H,3,9H2,1-2H3,(H,30,31).
What are the key properties of 3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide?
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide has a molecular weight of 534.70 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide is sourced from PubChem (CID 88531405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).