3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol

C16H23F3OS — CID 63894731

IUPAC3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
SMILESCCCCC(CC)CC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H23F3OS/c1-3-5-6-12(4-2)11-15(20)13-7-9-14(10-8-13)21-16(17,18)19/h7-10,12,15,20H,3-6,11H2,1-2H3
InChIKeyLNDSADFGRCNBHJ-UHFFFAOYSA-N
MW320.42 g/mol
LogP5.94
Rot. Bonds8

About 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol

3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol (PubChem CID 63894731) has the molecular formula C16H23F3OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol.

Molecular Properties

Compound Name3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
PubChem CID63894731
Molecular FormulaC16H23F3OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
SMILESCCCCC(CC)CC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H23F3OS/c1-3-5-6-12(4-2)11-15(20)13-7-9-14(10-8-13)21-16(17,18)19/h7-10,12,15,20H,3-6,11H2,1-2H3
InChIKeyLNDSADFGRCNBHJ-UHFFFAOYSA-N
XLogP5.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.42
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
CID 171268865
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
CID 171207247
N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline
CID 63944729
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol
CID 63895013
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
CID 67794201
1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol
CID 114329962
2-(5-ethylthiophen-2-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 65148012
3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol
CID 114981298

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol?
The IUPAC name of 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol (CID 63894731) is 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol.
What is the SMILES notation for 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol?
The canonical SMILES for 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol is CCCCC(CC)CC(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol?
The InChIKey is LNDSADFGRCNBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3OS/c1-3-5-6-12(4-2)11-15(20)13-7-9-14(10-8-13)21-16(17,18)19/h7-10,12,15,20H,3-6,11H2,1-2H3.
What are the key properties of 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol?
3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol has a molecular weight of 320.42 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol is sourced from PubChem (CID 63894731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).