3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid

C12H14F3NO2S — CID 63073689

IUPAC3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N(Cc1cccs1)C1CC1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)10(6-11(17)18)16(8-3-4-8)7-9-2-1-5-19-9/h1-2,5,8,10H,3-4,6-7H2,(H,17,18)
InChIKeyUBVSJUNRIIUKAU-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.12
Rot. Bonds6

About 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid

3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 63073689) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID63073689
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N(Cc1cccs1)C1CC1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)10(6-11(17)18)16(8-3-4-8)7-9-2-1-5-19-9/h1-2,5,8,10H,3-4,6-7H2,(H,17,18)
InChIKeyUBVSJUNRIIUKAU-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid (CID 63073689) is 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid is O=C(O)CC(N(Cc1cccs1)C1CC1)C(F)(F)F.
What is the InChIKey of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is UBVSJUNRIIUKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)10(6-11(17)18)16(8-3-4-8)7-9-2-1-5-19-9/h1-2,5,8,10H,3-4,6-7H2,(H,17,18).
What are the key properties of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid?
3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 293.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63073689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).