3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol

C21H16ClF5O2S — CID 171354782

IUPAC3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol
SMILESOCCCc1c(F)cc(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)cc1F
InChIInChI=1S/C21H16ClF5O2S/c22-13-5-3-12(4-6-13)17-11-30-20(21(25,26)27)16(17)10-29-14-8-18(23)15(2-1-7-28)19(24)9-14/h3-6,8-9,11,28H,1-2,7,10H2
InChIKeyBOAMCXQNEWOXJV-UHFFFAOYSA-N
MW462.87 g/mol
LogP6.87
Rot. Bonds7

About 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol

3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol (PubChem CID 171354782) has the molecular formula C21H16ClF5O2S and a molecular weight of 462.87 g/mol. Its IUPAC name is 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol
PubChem CID171354782
Molecular FormulaC21H16ClF5O2S
Molecular Weight462.87 g/mol
Exact Mass462.05
IUPAC Name3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol
SMILESOCCCc1c(F)cc(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)cc1F
InChIInChI=1S/C21H16ClF5O2S/c22-13-5-3-12(4-6-13)17-11-30-20(21(25,26)27)16(17)10-29-14-8-18(23)15(2-1-7-28)19(24)9-14/h3-6,8-9,11,28H,1-2,7,10H2
InChIKeyBOAMCXQNEWOXJV-UHFFFAOYSA-N
XLogP6.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol?
The IUPAC name of 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol (CID 171354782) is 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol is OCCCc1c(F)cc(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)cc1F.
What is the InChIKey of 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol?
The InChIKey is BOAMCXQNEWOXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5O2S/c22-13-5-3-12(4-6-13)17-11-30-20(21(25,26)27)16(17)10-29-14-8-18(23)15(2-1-7-28)19(24)9-14/h3-6,8-9,11,28H,1-2,7,10H2.
What are the key properties of 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol?
3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol has a molecular weight of 462.87 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,6-difluorophenyl]propan-1-ol is sourced from PubChem (CID 171354782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).