2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene

C21H18F2S — CID 166999710

IUPAC2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene
SMILESCc1ccc(-c2ccc(-c3ccc(CC4CC4)s3)c(F)c2F)cc1
InChIInChI=1S/C21H18F2S/c1-13-2-6-15(7-3-13)17-9-10-18(21(23)20(17)22)19-11-8-16(24-19)12-14-4-5-14/h2-3,6-11,14H,4-5,12H2,1H3
InChIKeyLQIICHFEJHUREM-UHFFFAOYSA-N
MW340.44 g/mol
LogP6.62
Rot. Bonds4

About 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene

2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene (PubChem CID 166999710) has the molecular formula C21H18F2S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene
PubChem CID166999710
Molecular FormulaC21H18F2S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene
SMILESCc1ccc(-c2ccc(-c3ccc(CC4CC4)s3)c(F)c2F)cc1
InChIInChI=1S/C21H18F2S/c1-13-2-6-15(7-3-13)17-9-10-18(21(23)20(17)22)19-11-8-16(24-19)12-14-4-5-14/h2-3,6-11,14H,4-5,12H2,1H3
InChIKeyLQIICHFEJHUREM-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene?
The IUPAC name of 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene (CID 166999710) is 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene?
The canonical SMILES for 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene is Cc1ccc(-c2ccc(-c3ccc(CC4CC4)s3)c(F)c2F)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene?
The InChIKey is LQIICHFEJHUREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2S/c1-13-2-6-15(7-3-13)17-9-10-18(21(23)20(17)22)19-11-8-16(24-19)12-14-4-5-14/h2-3,6-11,14H,4-5,12H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene?
2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene has a molecular weight of 340.44 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene is sourced from PubChem (CID 166999710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).