2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

C10H9BrF3NO2S — CID 82841964

IUPAC2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESNc1ccc(SCC(C(=O)O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H9BrF3NO2S/c11-7-3-5(15)1-2-8(7)18-4-6(9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17)
InChIKeyZCOKFJVLYIFRCZ-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.39
Rot. Bonds4

About 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 82841964) has the molecular formula C10H9BrF3NO2S and a molecular weight of 344.15 g/mol. Its IUPAC name is 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID82841964
Molecular FormulaC10H9BrF3NO2S
Molecular Weight344.15 g/mol
Exact Mass342.95
IUPAC Name2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESNc1ccc(SCC(C(=O)O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H9BrF3NO2S/c11-7-3-5(15)1-2-8(7)18-4-6(9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17)
InChIKeyZCOKFJVLYIFRCZ-UHFFFAOYSA-N
XLogP3.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996615
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 82841648
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
3-bromo-4-(2-fluoroethylsulfanyl)aniline
CID 82841634
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581
3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid
CID 104589942
3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
CID 80997161
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996300
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
CID 82840916
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 82838734

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 82841964) is 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is Nc1ccc(SCC(C(=O)O)C(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is ZCOKFJVLYIFRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2S/c11-7-3-5(15)1-2-8(7)18-4-6(9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17).
What are the key properties of 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 344.15 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 82841964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).