3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid

C17H13ClF3NO2 — CID 22768980

IUPAC3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
SMILESO=C(O)C1CCCc2nc(-c3ccc(C(F)(F)F)cc3)c(Cl)cc21
InChIInChI=1S/C17H13ClF3NO2/c18-13-8-12-11(16(23)24)2-1-3-14(12)22-15(13)9-4-6-10(7-5-9)17(19,20)21/h4-8,11H,1-3H2,(H,23,24)
InChIKeyYYPQMVRJLZNPOW-UHFFFAOYSA-N
MW355.74 g/mol
LogP4.93
Rot. Bonds2

About 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid

3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid (PubChem CID 22768980) has the molecular formula C17H13ClF3NO2 and a molecular weight of 355.74 g/mol. Its IUPAC name is 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
PubChem CID22768980
Molecular FormulaC17H13ClF3NO2
Molecular Weight355.74 g/mol
Exact Mass355.06
IUPAC Name3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
SMILESO=C(O)C1CCCc2nc(-c3ccc(C(F)(F)F)cc3)c(Cl)cc21
InChIInChI=1S/C17H13ClF3NO2/c18-13-8-12-11(16(23)24)2-1-3-14(12)22-15(13)9-4-6-10(7-5-9)17(19,20)21/h4-8,11H,1-3H2,(H,23,24)
InChIKeyYYPQMVRJLZNPOW-UHFFFAOYSA-N
XLogP4.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid?
The IUPAC name of 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid (CID 22768980) is 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid?
The canonical SMILES for 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid is O=C(O)C1CCCc2nc(-c3ccc(C(F)(F)F)cc3)c(Cl)cc21.
What is the InChIKey of 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid?
The InChIKey is YYPQMVRJLZNPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO2/c18-13-8-12-11(16(23)24)2-1-3-14(12)22-15(13)9-4-6-10(7-5-9)17(19,20)21/h4-8,11H,1-3H2,(H,23,24).
What are the key properties of 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid?
3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid has a molecular weight of 355.74 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-5-carboxylic acid is sourced from PubChem (CID 22768980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).