1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol

C17H24ClF3O2S — CID 21423855

IUPAC1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol
SMILESCCCCCCCSCC(O)COc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H24ClF3O2S/c1-2-3-4-5-6-9-24-12-13(22)11-23-14-7-8-16(18)15(10-14)17(19,20)21/h7-8,10,13,22H,2-6,9,11-12H2,1H3
InChIKeyMHHFBFJURLLODU-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.80
Rot. Bonds11

About 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol

1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol (PubChem CID 21423855) has the molecular formula C17H24ClF3O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol
PubChem CID21423855
Molecular FormulaC17H24ClF3O2S
Molecular Weight384.89 g/mol
Exact Mass384.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol
SMILESCCCCCCCSCC(O)COc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H24ClF3O2S/c1-2-3-4-5-6-9-24-12-13(22)11-23-14-7-8-16(18)15(10-14)17(19,20)21/h7-8,10,13,22H,2-6,9,11-12H2,1H3
InChIKeyMHHFBFJURLLODU-UHFFFAOYSA-N
XLogP5.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol (CID 21423855) is 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol is CCCCCCCSCC(O)COc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol?
The InChIKey is MHHFBFJURLLODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF3O2S/c1-2-3-4-5-6-9-24-12-13(22)11-23-14-7-8-16(18)15(10-14)17(19,20)21/h7-8,10,13,22H,2-6,9,11-12H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol?
1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol has a molecular weight of 384.89 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol is sourced from PubChem (CID 21423855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).