1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene

C16H23F3S — CID 54345101

IUPAC1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(SC(F)F)c(F)c1
InChIInChI=1S/C16H23F3S/c1-2-3-4-5-6-7-8-9-13-10-11-15(14(17)12-13)20-16(18)19/h10-12,16H,2-9H2,1H3
InChIKeyKZPSGAYEMBROCT-UHFFFAOYSA-N
MW304.42 g/mol
LogP6.43
Rot. Bonds10

About 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene

1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene (PubChem CID 54345101) has the molecular formula C16H23F3S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene
PubChem CID54345101
Molecular FormulaC16H23F3S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(SC(F)F)c(F)c1
InChIInChI=1S/C16H23F3S/c1-2-3-4-5-6-7-8-9-13-10-11-15(14(17)12-13)20-16(18)19/h10-12,16H,2-9H2,1H3
InChIKeyKZPSGAYEMBROCT-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.42
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-pentylaniline
CID 146198864
2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene
CID 20653964
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
2-fluoro-4-nonylbenzoic acid
CID 57292315
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2-amino-2-(2-fluoro-4-nonylphenyl)ethanol
CID 15007754
(2-fluoro-4-pentylphenyl)boronic acid
CID 54278063
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene
CID 166857103
2-fluoro-4-pentadecylbenzenesulfonic acid
CID 87359699
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
2-butyl-5-pentadecylphenol
CID 175271686

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene (CID 54345101) is 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene is CCCCCCCCCc1ccc(SC(F)F)c(F)c1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene?
The InChIKey is KZPSGAYEMBROCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3S/c1-2-3-4-5-6-7-8-9-13-10-11-15(14(17)12-13)20-16(18)19/h10-12,16H,2-9H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene?
1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene has a molecular weight of 304.42 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-2-fluoro-4-nonylbenzene is sourced from PubChem (CID 54345101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).