4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile

C19H19F3N2S — CID 69093894

IUPAC4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile
SMILESCc1scc(N2CC(C(c3cc(F)cc(F)c3)C(C)(C)F)C2)c1C#N
InChIInChI=1S/C19H19F3N2S/c1-11-16(7-23)17(10-25-11)24-8-13(9-24)18(19(2,3)22)12-4-14(20)6-15(21)5-12/h4-6,10,13,18H,8-9H2,1-3H3
InChIKeyGZUWZXZVHKFOLP-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.17
Rot. Bonds4

About 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile

4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile (PubChem CID 69093894) has the molecular formula C19H19F3N2S and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile
PubChem CID69093894
Molecular FormulaC19H19F3N2S
Molecular Weight364.44 g/mol
Exact Mass364.12
IUPAC Name4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile
SMILESCc1scc(N2CC(C(c3cc(F)cc(F)c3)C(C)(C)F)C2)c1C#N
InChIInChI=1S/C19H19F3N2S/c1-11-16(7-23)17(10-25-11)24-8-13(9-24)18(19(2,3)22)12-4-14(20)6-15(21)5-12/h4-6,10,13,18H,8-9H2,1-3H3
InChIKeyGZUWZXZVHKFOLP-UHFFFAOYSA-N
XLogP5.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile?
The IUPAC name of 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile (CID 69093894) is 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile.
What is the SMILES notation for 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile?
The canonical SMILES for 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile is Cc1scc(N2CC(C(c3cc(F)cc(F)c3)C(C)(C)F)C2)c1C#N.
What is the InChIKey of 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile?
The InChIKey is GZUWZXZVHKFOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2S/c1-11-16(7-23)17(10-25-11)24-8-13(9-24)18(19(2,3)22)12-4-14(20)6-15(21)5-12/h4-6,10,13,18H,8-9H2,1-3H3.
What are the key properties of 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile?
4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile has a molecular weight of 364.44 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile is sourced from PubChem (CID 69093894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).