[4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone

C19H22FNOS — CID 59138580

IUPAC[4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)c1ccc(-c2ccc(C(=O)N3CCCC3)c(F)c2)s1
InChIInChI=1S/C19H22FNOS/c1-19(2,3)17-9-8-16(23-17)13-6-7-14(15(20)12-13)18(22)21-10-4-5-11-21/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyUEHCSCWONCRNCC-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.09
Rot. Bonds2

About [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone

[4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 59138580) has the molecular formula C19H22FNOS and a molecular weight of 331.46 g/mol. Its IUPAC name is [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID59138580
Molecular FormulaC19H22FNOS
Molecular Weight331.46 g/mol
Exact Mass331.14
IUPAC Name[4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)c1ccc(-c2ccc(C(=O)N3CCCC3)c(F)c2)s1
InChIInChI=1S/C19H22FNOS/c1-19(2,3)17-9-8-16(23-17)13-6-7-14(15(20)12-13)18(22)21-10-4-5-11-21/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyUEHCSCWONCRNCC-UHFFFAOYSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone (CID 59138580) is [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone is CC(C)(C)c1ccc(-c2ccc(C(=O)N3CCCC3)c(F)c2)s1.
What is the InChIKey of [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UEHCSCWONCRNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNOS/c1-19(2,3)17-9-8-16(23-17)13-6-7-14(15(20)12-13)18(22)21-10-4-5-11-21/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
[4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 331.46 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-tert-butylthiophen-2-yl)-2-fluorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59138580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).