4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid

C11H14F3NO2S — CID 63068842

IUPAC4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
SMILESCC(c1cccs1)N(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-7(8-4-3-5-18-8)15(2)9(6-10(16)17)11(12,13)14/h3-5,7,9H,6H2,1-2H3,(H,16,17)
InChIKeyKQRZFOMCSPVCQV-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.15
Rot. Bonds5

About 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid

4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid (PubChem CID 63068842) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
PubChem CID63068842
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
SMILESCC(c1cccs1)N(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-7(8-4-3-5-18-8)15(2)9(6-10(16)17)11(12,13)14/h3-5,7,9H,6H2,1-2H3,(H,16,17)
InChIKeyKQRZFOMCSPVCQV-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63068841
4-[methyl(1-thiophen-2-ylethyl)amino]pentanoic acid
CID 62214541
4-[methyl(1-thiophen-2-ylethyl)amino]pentan-2-one
CID 64696669
2-[carboxymethyl(1-thiophen-2-ylethyl)amino]acetic acid
CID 65065392
2-[methyl-(2-methyl-1-thiophen-2-ylpropyl)amino]acetic acid
CID 65056388
1-(4-fluorophenyl)-2-[methyl(1-thiophen-2-ylethyl)amino]propan-1-one
CID 62052645
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
1-[methyl(1-thiophen-2-ylethyl)amino]butan-2-one
CID 62040161
4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
CID 82534868
N'-methyl-N'-(1-thiophen-2-ylethyl)-2-(trifluoromethyl)propane-1,3-diamine
CID 103366231
4,4,4-trichloro-3-thiophen-2-ylbutanoic acid
CID 70594713
methyl 2-[methyl(1-thiophen-2-ylethyl)amino]acetate
CID 60699787

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid (CID 63068842) is 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid is CC(c1cccs1)N(C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid?
The InChIKey is KQRZFOMCSPVCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-7(8-4-3-5-18-8)15(2)9(6-10(16)17)11(12,13)14/h3-5,7,9H,6H2,1-2H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid has a molecular weight of 281.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid is sourced from PubChem (CID 63068842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).