2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid

C20H22F3NO3 — CID 121333323

IUPAC2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid
SMILESCCC(C(=O)O)C1CCC(Oc2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H22F3NO3/c1-2-14(19(25)26)12-7-9-13(10-8-12)27-17-11-18(20(21,22)23)24-16-6-4-3-5-15(16)17/h3-6,11-14H,2,7-10H2,1H3,(H,25,26)
InChIKeyBSAGHRFTDMEDQN-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.30
Rot. Bonds5

About 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid

2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid (PubChem CID 121333323) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid
PubChem CID121333323
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid
SMILESCCC(C(=O)O)C1CCC(Oc2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H22F3NO3/c1-2-14(19(25)26)12-7-9-13(10-8-12)27-17-11-18(20(21,22)23)24-16-6-4-3-5-15(16)17/h3-6,11-14H,2,7-10H2,1H3,(H,25,26)
InChIKeyBSAGHRFTDMEDQN-UHFFFAOYSA-N
XLogP5.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid?
The IUPAC name of 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid (CID 121333323) is 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid is CCC(C(=O)O)C1CCC(Oc2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid?
The InChIKey is BSAGHRFTDMEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-2-14(19(25)26)12-7-9-13(10-8-12)27-17-11-18(20(21,22)23)24-16-6-4-3-5-15(16)17/h3-6,11-14H,2,7-10H2,1H3,(H,25,26).
What are the key properties of 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid?
2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid has a molecular weight of 381.39 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]butanoic acid is sourced from PubChem (CID 121333323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).