2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one

C20H14BrF17OS — CID 87666695

IUPAC2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one
SMILESCCC(Br)C(=O)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H14BrF17OS/c1-2-11(21)12(39)9-3-5-10(6-4-9)40-8-7-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)38/h3-6,11H,2,7-8H2,1H3
InChIKeyVTDNGQBCWZLKLX-UHFFFAOYSA-N
MW705.27 g/mol
LogP9.53
Rot. Bonds13

About 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one

2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one (PubChem CID 87666695) has the molecular formula C20H14BrF17OS and a molecular weight of 705.27 g/mol. Its IUPAC name is 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one
PubChem CID87666695
Molecular FormulaC20H14BrF17OS
Molecular Weight705.27 g/mol
Exact Mass703.97
IUPAC Name2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one
SMILESCCC(Br)C(=O)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H14BrF17OS/c1-2-11(21)12(39)9-3-5-10(6-4-9)40-8-7-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)38/h3-6,11H,2,7-8H2,1H3
InChIKeyVTDNGQBCWZLKLX-UHFFFAOYSA-N
XLogP9.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.27
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10391986
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CID 177401041
2-bromo-1-(4-methylsulfanylphenyl)butan-1-one
CID 54032357
[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 132502044
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-tetradecoxybenzene
CID 102327687
2-bromo-1-(4-tert-butylphenyl)butan-1-one
CID 63386110
2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde
CID 164571022
4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline
CID 132556432
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate
CID 100972970
N-[4-[(2R)-2-bromobutanoyl]phenyl]acetamide
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CID 3040870

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one?
The IUPAC name of 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one (CID 87666695) is 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one?
The canonical SMILES for 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one is CCC(Br)C(=O)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one?
The InChIKey is VTDNGQBCWZLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF17OS/c1-2-11(21)12(39)9-3-5-10(6-4-9)40-8-7-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)38/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one?
2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one has a molecular weight of 705.27 g/mol, XLogP of 9.53, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one is sourced from PubChem (CID 87666695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).