2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene

C18H13F5OS — CID 134408697

IUPAC2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene
SMILESCCCc1ccc2cc(-c3cc(F)c(OC(F)(F)F)c(F)c3)sc2c1
InChIInChI=1S/C18H13F5OS/c1-2-3-10-4-5-11-9-16(25-15(11)6-10)12-7-13(19)17(14(20)8-12)24-18(21,22)23/h4-9H,2-3H2,1H3
InChIKeyAWLXJCQLFLNIRO-UHFFFAOYSA-N
MW372.36 g/mol
LogP6.70
Rot. Bonds4

About 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene (PubChem CID 134408697) has the molecular formula C18H13F5OS and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene
PubChem CID134408697
Molecular FormulaC18H13F5OS
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene
SMILESCCCc1ccc2cc(-c3cc(F)c(OC(F)(F)F)c(F)c3)sc2c1
InChIInChI=1S/C18H13F5OS/c1-2-3-10-4-5-11-9-16(25-15(11)6-10)12-7-13(19)17(14(20)8-12)24-18(21,22)23/h4-9H,2-3H2,1H3
InChIKeyAWLXJCQLFLNIRO-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.36
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
CID 90343137
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
CID 139871614
2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene
CID 134408841
5-ethyl-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 56617585
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
1-(4-butylphenyl)-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]methanimine;N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]-1-(4-propylphenyl)methanimine
CID 173276638
2-[(3,5-difluoro-4-methylphenyl)-difluoromethoxy]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 118360414
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-3,5-difluoro-2-(4-propylphenyl)phenol
CID 173305724
7-butyl-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluoro-9H-fluorene
CID 139883707
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-6-propylnaphthalene
CID 90180205
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene?
The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene (CID 134408697) is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene.
What is the SMILES notation for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene?
The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene is CCCc1ccc2cc(-c3cc(F)c(OC(F)(F)F)c(F)c3)sc2c1.
What is the InChIKey of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene?
The InChIKey is AWLXJCQLFLNIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5OS/c1-2-3-10-4-5-11-9-16(25-15(11)6-10)12-7-13(19)17(14(20)8-12)24-18(21,22)23/h4-9H,2-3H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene?
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene has a molecular weight of 372.36 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene is sourced from PubChem (CID 134408697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).