2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol

C24H17ClF6OS2 — CID 158014207

IUPAC2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol
SMILESFC(F)(F)c1ccc(-c2ccc(CCl)s2)cc1.OCc1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H8ClF3S.C12H9F3OS/c13-7-10-5-6-11(17-10)8-1-3-9(4-2-8)12(14,15)16;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11/h1-6H,7H2;1-6,16H,7H2
InChIKeyFFGKJFXRWSPCDZ-UHFFFAOYSA-N
MW534.97 g/mol
LogP9.10
Rot. Bonds4

About 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol

2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol (PubChem CID 158014207) has the molecular formula C24H17ClF6OS2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol
PubChem CID158014207
Molecular FormulaC24H17ClF6OS2
Molecular Weight534.97 g/mol
Exact Mass534.03
IUPAC Name2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol
SMILESFC(F)(F)c1ccc(-c2ccc(CCl)s2)cc1.OCc1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H8ClF3S.C12H9F3OS/c13-7-10-5-6-11(17-10)8-1-3-9(4-2-8)12(14,15)16;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11/h1-6H,7H2;1-6,16H,7H2
InChIKeyFFGKJFXRWSPCDZ-UHFFFAOYSA-N
XLogP9.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol?
The IUPAC name of 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol (CID 158014207) is 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol.
What is the SMILES notation for 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol?
The canonical SMILES for 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol is FC(F)(F)c1ccc(-c2ccc(CCl)s2)cc1.OCc1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol?
The InChIKey is FFGKJFXRWSPCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3S.C12H9F3OS/c13-7-10-5-6-11(17-10)8-1-3-9(4-2-8)12(14,15)16;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11/h1-6H,7H2;1-6,16H,7H2.
What are the key properties of 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol?
2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol has a molecular weight of 534.97 g/mol, XLogP of 9.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol is sourced from PubChem (CID 158014207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).