5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile

C13H16F3N3S — CID 169245604

IUPAC5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile
SMILESCC(F)(F)C(c1scc(C#N)c1F)N(CCN)C1CC1
InChIInChI=1S/C13H16F3N3S/c1-13(15,16)12(19(5-4-17)9-2-3-9)11-10(14)8(6-18)7-20-11/h7,9,12H,2-5,17H2,1H3
InChIKeyGSJAJGFPEDWDOA-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.88
Rot. Bonds6

About 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile

5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile (PubChem CID 169245604) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile
PubChem CID169245604
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile
SMILESCC(F)(F)C(c1scc(C#N)c1F)N(CCN)C1CC1
InChIInChI=1S/C13H16F3N3S/c1-13(15,16)12(19(5-4-17)9-2-3-9)11-10(14)8(6-18)7-20-11/h7,9,12H,2-5,17H2,1H3
InChIKeyGSJAJGFPEDWDOA-UHFFFAOYSA-N
XLogP2.88
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile?
The IUPAC name of 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile (CID 169245604) is 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile.
What is the SMILES notation for 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile?
The canonical SMILES for 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile is CC(F)(F)C(c1scc(C#N)c1F)N(CCN)C1CC1.
What is the InChIKey of 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile?
The InChIKey is GSJAJGFPEDWDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-13(15,16)12(19(5-4-17)9-2-3-9)11-10(14)8(6-18)7-20-11/h7,9,12H,2-5,17H2,1H3.
What are the key properties of 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile?
5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile has a molecular weight of 303.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile is sourced from PubChem (CID 169245604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).