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

C13H15F4N3S — CID 169245489

IUPAC5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile
SMILESN#Cc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F
InChIInChI=1S/C13H15F4N3S/c14-11-8(6-19)7-21-12(11)10(5-13(15,16)17)20(4-3-18)9-1-2-9/h7,9-10H,1-5,18H2
InChIKeyKGWQDJXHDFVBSQ-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.18
Rot. Bonds6

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

5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile (PubChem CID 169245489) has the molecular formula C13H15F4N3S and a molecular weight of 321.34 g/mol. Its IUPAC name is 5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile
PubChem CID169245489
Molecular FormulaC13H15F4N3S
Molecular Weight321.34 g/mol
Exact Mass321.09
IUPAC Name5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile
SMILESN#Cc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F
InChIInChI=1S/C13H15F4N3S/c14-11-8(6-19)7-21-12(11)10(5-13(15,16)17)20(4-3-18)9-1-2-9/h7,9-10H,1-5,18H2
InChIKeyKGWQDJXHDFVBSQ-UHFFFAOYSA-N
XLogP3.18
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.18
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]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile?
The IUPAC name of 5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile (CID 169245489) is 5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile.
What is the SMILES notation for 5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile?
The canonical SMILES for 5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile is N#Cc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F.
What is the InChIKey of 5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile?
The InChIKey is KGWQDJXHDFVBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3S/c14-11-8(6-19)7-21-12(11)10(5-13(15,16)17)20(4-3-18)9-1-2-9/h7,9-10H,1-5,18H2.
What are the key properties of 5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile?
5-[1-[2-aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile has a molecular weight of 321.34 g/mol, XLogP of 3.18, 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]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile is sourced from PubChem (CID 169245489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).