(2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid

C13H14F3NO2 — CID 125478149

IUPAC(2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CC[C@H](C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H14F3NO2/c1-8(12(18)19)17-7-6-10(13(14,15)16)9-4-2-3-5-11(9)17/h2-5,8,10H,6-7H2,1H3,(H,18,19)/t8-,10+/m1/s1
InChIKeySFAWGIQQTWMJFE-SCZZXKLOSA-N
MW273.25 g/mol
LogP3.02
Rot. Bonds2

About (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid

(2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid (PubChem CID 125478149) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
PubChem CID125478149
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CC[C@H](C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H14F3NO2/c1-8(12(18)19)17-7-6-10(13(14,15)16)9-4-2-3-5-11(9)17/h2-5,8,10H,6-7H2,1H3,(H,18,19)/t8-,10+/m1/s1
InChIKeySFAWGIQQTWMJFE-SCZZXKLOSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-propan-2-yl-4-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 176766892
propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90817289
(2S)-2-[(4S)-4-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanamide
CID 125478055
(2R)-2-(3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 42223767
tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90893433
2-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 114337576
2-phenyl-2-(1-phenyl-3,4-dihydro-2H-quinolin-4-yl)propanoic acid
CID 21405675
2-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114336036
2-(6-fluoro-2,3-dihydroindol-1-yl)propanoic acid
CID 103827394
1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-3-carboxylic acid
CID 80564305
2-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
CID 114336316
2-(5-acetamido-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 119955425

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid (CID 125478149) is (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid is C[C@H](C(=O)O)N1CC[C@H](C(F)(F)F)c2ccccc21.
What is the InChIKey of (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The InChIKey is SFAWGIQQTWMJFE-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-8(12(18)19)17-7-6-10(13(14,15)16)9-4-2-3-5-11(9)17/h2-5,8,10H,6-7H2,1H3,(H,18,19)/t8-,10+/m1/s1.
What are the key properties of (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
(2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid has a molecular weight of 273.25 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid is sourced from PubChem (CID 125478149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).