5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid

C14H17F4N3O2S — CID 175947938

IUPAC5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(c1scc(C#N)c1F)N(CCN)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16FN3S.C2HF3O2/c1-8(16(5-4-14)10-2-3-10)12-11(13)9(6-15)7-17-12;3-2(4,5)1(6)7/h7-8,10H,2-5,14H2,1H3;(H,6,7)
InChIKeyZSPNSBRQGDIMNP-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.88
Rot. Bonds5

About 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid

5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175947938) has the molecular formula C14H17F4N3O2S and a molecular weight of 367.37 g/mol. Its IUPAC name is 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID175947938
Molecular FormulaC14H17F4N3O2S
Molecular Weight367.37 g/mol
Exact Mass367.10
IUPAC Name5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(c1scc(C#N)c1F)N(CCN)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16FN3S.C2HF3O2/c1-8(16(5-4-14)10-2-3-10)12-11(13)9(6-15)7-17-12;3-2(4,5)1(6)7/h7-8,10H,2-5,14H2,1H3;(H,6,7)
InChIKeyZSPNSBRQGDIMNP-UHFFFAOYSA-N
XLogP2.88
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 175947938) is 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(c1scc(C#N)c1F)N(CCN)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZSPNSBRQGDIMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3S.C2HF3O2/c1-8(16(5-4-14)10-2-3-10)12-11(13)9(6-15)7-17-12;3-2(4,5)1(6)7/h7-8,10H,2-5,14H2,1H3;(H,6,7).
What are the key properties of 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid?
5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 367.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175947938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).