4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene

C23H23F3OS — CID 21269675

IUPAC4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene
SMILESCC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1cc(C(F)F)cs1
InChIInChI=1S/C23H23F3OS/c1-23(2,21-14-17(15-28-21)22(25)26)12-4-6-16-5-3-7-20(13-16)27-19-10-8-18(24)9-11-19/h3,5,7-11,13-15,22H,4,6,12H2,1-2H3
InChIKeyCOYABKFANUICBB-UHFFFAOYSA-N
MW404.50 g/mol
LogP7.92
Rot. Bonds8

About 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene

4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene (PubChem CID 21269675) has the molecular formula C23H23F3OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene
PubChem CID21269675
Molecular FormulaC23H23F3OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene
SMILESCC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1cc(C(F)F)cs1
InChIInChI=1S/C23H23F3OS/c1-23(2,21-14-17(15-28-21)22(25)26)12-4-6-16-5-3-7-20(13-16)27-19-10-8-18(24)9-11-19/h3,5,7-11,13-15,22H,4,6,12H2,1-2H3
InChIKeyCOYABKFANUICBB-UHFFFAOYSA-N
XLogP7.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene?
The IUPAC name of 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene (CID 21269675) is 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene.
What is the SMILES notation for 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene?
The canonical SMILES for 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene is CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1cc(C(F)F)cs1.
What is the InChIKey of 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene?
The InChIKey is COYABKFANUICBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3OS/c1-23(2,21-14-17(15-28-21)22(25)26)12-4-6-16-5-3-7-20(13-16)27-19-10-8-18(24)9-11-19/h3,5,7-11,13-15,22H,4,6,12H2,1-2H3.
What are the key properties of 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene?
4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene has a molecular weight of 404.50 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[5-[3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]thiophene is sourced from PubChem (CID 21269675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).