1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

C13H14F3NO2S — CID 106902983

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(CCSC(F)(F)F)C1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20-6-5-17-8-10(12(18)19)7-9-3-1-2-4-11(9)17/h1-4,10H,5-8H2,(H,18,19)
InChIKeyRVCSPICYJVXXQC-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.00
Rot. Bonds4

About 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 106902983) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID106902983
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(CCSC(F)(F)F)C1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20-6-5-17-8-10(12(18)19)7-9-3-1-2-4-11(9)17/h1-4,10H,5-8H2,(H,18,19)
InChIKeyRVCSPICYJVXXQC-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040
1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid
CID 116616831
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903130
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903104
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903029
1-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 107530439
2-(3-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 119958653
1-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902992
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903137

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 106902983) is 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2N(CCSC(F)(F)F)C1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is RVCSPICYJVXXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)20-6-5-17-8-10(12(18)19)7-9-3-1-2-4-11(9)17/h1-4,10H,5-8H2,(H,18,19).
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 106902983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).