2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

C22H26ClF3S — CID 67041252

IUPAC2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCCCC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C22H26ClF3S/c1-4-12-21(2,3)13-6-7-16-10-11-19(15-20(16)23)27-18-9-5-8-17(14-18)22(24,25)26/h5,8-11,14-15H,4,6-7,12-13H2,1-3H3
InChIKeyBFVPBKRFPZDYDB-UHFFFAOYSA-N
MW414.96 g/mol
LogP8.66
Rot. Bonds8

About 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 67041252) has the molecular formula C22H26ClF3S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID67041252
Molecular FormulaC22H26ClF3S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC Name2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCCCC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C22H26ClF3S/c1-4-12-21(2,3)13-6-7-16-10-11-19(15-20(16)23)27-18-9-5-8-17(14-18)22(24,25)26/h5,8-11,14-15H,4,6-7,12-13H2,1-3H3
InChIKeyBFVPBKRFPZDYDB-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Chloro-3-methyl-5-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 102434843
1-Chloro-2-(2,2-difluoro-1-phenylsulfanylethenyl)benzene
CID 176422321
1-chloro-4-[(1E)-2-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)buta-1,3-dienyl]benzene
CID 176423001
2-Trifluoromethyl-9-chloro-10,11-dihydrodibenzo[b,f]thiepin
CID 12687120
2-Chloro-1-methyl-4-(trifluoromethylsulfanyl)benzene
CID 15055847
1-Chloro-4-[5-[3-(4-fluorophenyl)sulfanylphenyl]-2-methylpentan-2-yl]benzene
CID 21269887
2-Chloro-1-(3-iodopropyl)-4-(3-trifluoromethylphenylthio)benzene
CID 22287587
2-Chloro-1-methyl-4-(3,3,3-trifluoropropylsulfanyl)benzene
CID 57956191
2-Chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene
CID 58022557
(3-Chloro-4-methylphenyl)-bis(3,5-difluorophenyl)sulfanium
CID 58689471
5-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride
CID 67041138
5-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine
CID 67041139

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (CID 67041252) is 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is CCCC(C)(C)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is BFVPBKRFPZDYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3S/c1-4-12-21(2,3)13-6-7-16-10-11-19(15-20(16)23)27-18-9-5-8-17(14-18)22(24,25)26/h5,8-11,14-15H,4,6-7,12-13H2,1-3H3.
What are the key properties of 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 414.96 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 67041252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).