1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene

C12H14ClF3S — CID 86059270

IUPAC1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene
SMILESCCC(SCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClF3S/c1-2-11(17-8-7-12(14,15)16)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3
InChIKeyZBURPQYHFSVDPF-UHFFFAOYSA-N
MW282.76 g/mol
LogP5.48
Rot. Bonds5

About 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene

1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene (PubChem CID 86059270) has the molecular formula C12H14ClF3S and a molecular weight of 282.76 g/mol. Its IUPAC name is 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene
PubChem CID86059270
Molecular FormulaC12H14ClF3S
Molecular Weight282.76 g/mol
Exact Mass282.05
IUPAC Name1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene
SMILESCCC(SCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClF3S/c1-2-11(17-8-7-12(14,15)16)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3
InChIKeyZBURPQYHFSVDPF-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.76
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen
CID 158822565
N-[1-(4-chlorophenyl)propyl]-3,3,3-trifluoropropan-1-amine
CID 55175519
1-(4-chlorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 64566182
1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene
CID 86059267
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
1-chloro-4-(3,3,3-trifluoro-1-iodopropyl)benzene
CID 102144336
1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine
CID 55015354
3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 60591920
2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792495
2-(3,3,3-trifluoropropylsulfanyl)aniline
CID 64564843
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene?
The IUPAC name of 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene (CID 86059270) is 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene.
What is the SMILES notation for 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene?
The canonical SMILES for 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene is CCC(SCCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene?
The InChIKey is ZBURPQYHFSVDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3S/c1-2-11(17-8-7-12(14,15)16)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene?
1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene has a molecular weight of 282.76 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene is sourced from PubChem (CID 86059270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).