1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane

C14H26BrF3S — CID 177335602

IUPAC1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane
SMILESFC(F)(F)CCCCSCCCCCCCCCBr
InChIInChI=1S/C14H26BrF3S/c15-11-7-4-2-1-3-5-8-12-19-13-9-6-10-14(16,17)18/h1-13H2
InChIKeyUIQMONNAWYBBEZ-UHFFFAOYSA-N
MW363.33 g/mol
LogP6.58
Rot. Bonds13

About 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane

1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane (PubChem CID 177335602) has the molecular formula C14H26BrF3S and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane.

Molecular Properties

Compound Name1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane
PubChem CID177335602
Molecular FormulaC14H26BrF3S
Molecular Weight363.33 g/mol
Exact Mass362.09
IUPAC Name1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane
SMILESFC(F)(F)CCCCSCCCCCCCCCBr
InChIInChI=1S/C14H26BrF3S/c15-11-7-4-2-1-3-5-8-12-19-13-9-6-10-14(16,17)18/h1-13H2
InChIKeyUIQMONNAWYBBEZ-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.33
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 158477486
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11-bromo-1,1,1-trifluoroundecan-6-one
CID 125481301
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924
(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
CID 142012408
5-(6-bromohexylsulfanyl)pentan-1-ol
CID 142704924
1-bromo-8-hexylsulfanyloctane
CID 19830738
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
1-bromo-4-propylsulfanylbutane
CID 43445847
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
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CID 102318715

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane?
The IUPAC name of 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane (CID 177335602) is 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane.
What is the SMILES notation for 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane?
The canonical SMILES for 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane is FC(F)(F)CCCCSCCCCCCCCCBr.
What is the InChIKey of 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane?
The InChIKey is UIQMONNAWYBBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrF3S/c15-11-7-4-2-1-3-5-8-12-19-13-9-6-10-14(16,17)18/h1-13H2.
What are the key properties of 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane?
1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane has a molecular weight of 363.33 g/mol, XLogP of 6.58, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane is sourced from PubChem (CID 177335602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).