2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H10BrF3N2O3S — CID 79801383

IUPAC2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCc1cc(Br)cs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O3S/c1-9(7(17)18,10(12,13)14)16-8(19)15-3-6-2-5(11)4-20-6/h2,4H,3H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKEDDKDAFTFRQSP-UHFFFAOYSA-N
MW375.17 g/mol
LogP2.72
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801383) has the molecular formula C10H10BrF3N2O3S and a molecular weight of 375.17 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801383
Molecular FormulaC10H10BrF3N2O3S
Molecular Weight375.17 g/mol
Exact Mass373.95
IUPAC Name2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCc1cc(Br)cs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O3S/c1-9(7(17)18,10(12,13)14)16-8(19)15-3-6-2-5(11)4-20-6/h2,4H,3H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKEDDKDAFTFRQSP-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801383) is 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)NCc1cc(Br)cs1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KEDDKDAFTFRQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O3S/c1-9(7(17)18,10(12,13)14)16-8(19)15-3-6-2-5(11)4-20-6/h2,4H,3H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 375.17 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).