5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid

C10H10F3NO3S — CID 114131909

IUPAC5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H10F3NO3S/c1-5(4-10(11,12)13)14-8(15)6-2-3-7(18-6)9(16)17/h2-3,5H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyJJWWQBNRBDUYTO-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.52
Rot. Bonds4

About 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid

5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid (PubChem CID 114131909) has the molecular formula C10H10F3NO3S and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
PubChem CID114131909
Molecular FormulaC10H10F3NO3S
Molecular Weight281.26 g/mol
Exact Mass281.03
IUPAC Name5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H10F3NO3S/c1-5(4-10(11,12)13)14-8(15)6-2-3-7(18-6)9(16)17/h2-3,5H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyJJWWQBNRBDUYTO-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-({[(Tert-butoxy)carbonyl]amino}methyl)thiophene-2-carboxylic acid
CID 22350606
5-(Pyrrolidin-2-yl)thiophene-2-carboxylic acid hydrochloride
CID 47000651
5-(Tert-butylcarbamoyl)thiophene-2-carboxylic acid
CID 2314276
5-[(Dimethylamino)methyl]-2-thiophenecarboxylic acid
CID 4261499
5-(Diethylcarbamoyl)thiophene-2-carboxylic acid
CID 43414408
Methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate
CID 56782513
5-[Cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
CID 75472268
5-[Cyclopentyl(prop-2-ynyl)carbamoyl]thiophene-2-carboxylic acid
CID 75497830
5-[Dicyclopropylmethyl(methyl)carbamoyl]thiophene-2-carboxylic acid
CID 75513283
2-Oxo-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]acetic acid
CID 20449093
5-[(Trifluoroacetamido)methyl]thiophene-2-carboxylic acid
CID 21975911
5-[(2,2,3,3,3-Pentafluoropropanoylamino)methyl]thiophene-2-carboxylic acid
CID 21975923

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid (CID 114131909) is 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid is CC(CC(F)(F)F)NC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The InChIKey is JJWWQBNRBDUYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c1-5(4-10(11,12)13)14-8(15)6-2-3-7(18-6)9(16)17/h2-3,5H,4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 114131909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).