1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C12H13F2NO2 — CID 106903130

IUPAC1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(CC(F)F)C1
InChIInChI=1S/C12H13F2NO2/c13-11(14)7-15-6-9(12(16)17)5-8-3-1-2-4-10(8)15/h1-4,9,11H,5-7H2,(H,16,17)
InChIKeyPJEKFJCREMDUQN-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.02
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 106903130) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID106903130
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(CC(F)F)C1
InChIInChI=1S/C12H13F2NO2/c13-11(14)7-15-6-9(12(16)17)5-8-3-1-2-4-10(8)15/h1-4,9,11H,5-7H2,(H,16,17)
InChIKeyPJEKFJCREMDUQN-UHFFFAOYSA-N
XLogP2.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040
1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903104
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902983
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
1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902946
ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 159380558

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 106903130) is 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2N(CC(F)F)C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is PJEKFJCREMDUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-11(14)7-15-6-9(12(16)17)5-8-3-1-2-4-10(8)15/h1-4,9,11H,5-7H2,(H,16,17).
What are the key properties of 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 106903130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).