N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide

C21H16Br2ClF9N2O2 — CID 158546959

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(Br)cc1C(F)(F)F.O=C(CC(F)(F)F)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrF6NO.C10H8BrClF3NO/c12-7-2-1-6(8(3-7)11(16,17)18)5-19-9(20)4-10(13,14)15;11-7-2-1-6(8(12)3-7)5-16-9(17)4-10(13,14)15/h1-3H,4-5H2,(H,19,20);1-3H,4-5H2,(H,16,17)
InChIKeyHPFUVANWFYBMMT-UHFFFAOYSA-N
MW694.61 g/mol
LogP7.71
Rot. Bonds6

About N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide

N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide (PubChem CID 158546959) has the molecular formula C21H16Br2ClF9N2O2 and a molecular weight of 694.61 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID158546959
Molecular FormulaC21H16Br2ClF9N2O2
Molecular Weight694.61 g/mol
Exact Mass691.91
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(Br)cc1C(F)(F)F.O=C(CC(F)(F)F)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrF6NO.C10H8BrClF3NO/c12-7-2-1-6(8(3-7)11(16,17)18)5-19-9(20)4-10(13,14)15;11-7-2-1-6(8(12)3-7)5-16-9(17)4-10(13,14)15/h1-3H,4-5H2,(H,19,20);1-3H,4-5H2,(H,16,17)
InChIKeyHPFUVANWFYBMMT-UHFFFAOYSA-N
XLogP7.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.61
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide (CID 158546959) is N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)NCc1ccc(Br)cc1C(F)(F)F.O=C(CC(F)(F)F)NCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide?
The InChIKey is HPFUVANWFYBMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF6NO.C10H8BrClF3NO/c12-7-2-1-6(8(3-7)11(16,17)18)5-19-9(20)4-10(13,14)15;11-7-2-1-6(8(12)3-7)5-16-9(17)4-10(13,14)15/h1-3H,4-5H2,(H,19,20);1-3H,4-5H2,(H,16,17).
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide?
N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide has a molecular weight of 694.61 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 158546959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).