2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid

C18H16F3NO2 — CID 68666590

IUPAC2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid
SMILESO=C(O)CC1CC(c2ccc(C(F)(F)F)cc2)Nc2ccccc21
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)13-7-5-11(6-8-13)16-9-12(10-17(23)24)14-3-1-2-4-15(14)22-16/h1-8,12,16,22H,9-10H2,(H,23,24)
InChIKeyMXJWCMCJYISZPG-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.82
Rot. Bonds3

About 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid

2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid (PubChem CID 68666590) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid
PubChem CID68666590
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid
SMILESO=C(O)CC1CC(c2ccc(C(F)(F)F)cc2)Nc2ccccc21
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)13-7-5-11(6-8-13)16-9-12(10-17(23)24)14-3-1-2-4-15(14)22-16/h1-8,12,16,22H,9-10H2,(H,23,24)
InChIKeyMXJWCMCJYISZPG-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-2-[5-(2-propyl-piperidin-1-yl)-4'-trifluoromethyl-biphenyl-3-yl]-pentanoic acid
CID 25267979
4-Methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid
CID 25267982
3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
CID 24825494
8-(Trifluoromethyl)-1H,2H,3H,4H,4AH,5H,6H-pyrido[1,2-A]quinoline-5-carboxylic acid
CID 45955992
4-Methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25267639
5-[4-[3-(Cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
CID 121446929
5-[4-[2-(Cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
CID 121447156
2-[3-[2-(Difluoromethyl)-5-fluorophenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777089
US11673883, Example 41
CID 132166467
6-Fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 71695410
Methyl 1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 283526
7-Fluoro-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 83637335

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid (CID 68666590) is 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid is O=C(O)CC1CC(c2ccc(C(F)(F)F)cc2)Nc2ccccc21.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid?
The InChIKey is MXJWCMCJYISZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)13-7-5-11(6-8-13)16-9-12(10-17(23)24)14-3-1-2-4-15(14)22-16/h1-8,12,16,22H,9-10H2,(H,23,24).
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid?
2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid has a molecular weight of 335.33 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid is sourced from PubChem (CID 68666590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).