N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

C16H8BrF16NO — CID 4250106

IUPACN-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESCc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(Br)c1
InChIInChI=1S/C16H8BrF16NO/c1-5-2-3-7(6(17)4-5)34-9(35)11(22,23)13(26,27)15(30,31)16(32,33)14(28,29)12(24,25)10(20,21)8(18)19/h2-4,8H,1H3,(H,34,35)
InChIKeyXVDKVRYTPRVDSS-UHFFFAOYSA-N
MW614.12 g/mol
LogP7.41
Rot. Bonds9

About N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (PubChem CID 4250106) has the molecular formula C16H8BrF16NO and a molecular weight of 614.12 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
PubChem CID4250106
Molecular FormulaC16H8BrF16NO
Molecular Weight614.12 g/mol
Exact Mass612.95
IUPAC NameN-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESCc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(Br)c1
InChIInChI=1S/C16H8BrF16NO/c1-5-2-3-7(6(17)4-5)34-9(35)11(22,23)13(26,27)15(30,31)16(32,33)14(28,29)12(24,25)10(20,21)8(18)19/h2-4,8H,1H3,(H,34,35)
InChIKeyXVDKVRYTPRVDSS-UHFFFAOYSA-N
XLogP7.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.12
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-bromo-4-methylphenyl)-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
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CID 5220192
N-(2-bromo-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914907
2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid
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N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
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CID 18877665
N-(2-bromo-4-methylphenyl)-2-(4-methylphenyl)-2-oxoacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (CID 4250106) is N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The InChIKey is XVDKVRYTPRVDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF16NO/c1-5-2-3-7(6(17)4-5)34-9(35)11(22,23)13(26,27)15(30,31)16(32,33)14(28,29)12(24,25)10(20,21)8(18)19/h2-4,8H,1H3,(H,34,35).
What are the key properties of N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide has a molecular weight of 614.12 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is sourced from PubChem (CID 4250106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).