2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid

C19H22F3NO2 — CID 147045437

IUPAC2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C1CCC(C(F)(F)F)CC1)CC21CC1
InChIInChI=1S/C19H22F3NO2/c20-19(21,22)14-2-4-15(5-3-14)23-10-13-9-12(17(24)25)1-6-16(13)18(11-23)7-8-18/h1,6,9,14-15H,2-5,7-8,10-11H2,(H,24,25)
InChIKeyBAGUWNIFXHREMC-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.35
Rot. Bonds2

About 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid

2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid (PubChem CID 147045437) has the molecular formula C19H22F3NO2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid
PubChem CID147045437
Molecular FormulaC19H22F3NO2
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C1CCC(C(F)(F)F)CC1)CC21CC1
InChIInChI=1S/C19H22F3NO2/c20-19(21,22)14-2-4-15(5-3-14)23-10-13-9-12(17(24)25)1-6-16(13)18(11-23)7-8-18/h1,6,9,14-15H,2-5,7-8,10-11H2,(H,24,25)
InChIKeyBAGUWNIFXHREMC-UHFFFAOYSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid (CID 147045437) is 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C1CCC(C(F)(F)F)CC1)CC21CC1.
What is the InChIKey of 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid?
The InChIKey is BAGUWNIFXHREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2/c20-19(21,22)14-2-4-15(5-3-14)23-10-13-9-12(17(24)25)1-6-16(13)18(11-23)7-8-18/h1,6,9,14-15H,2-5,7-8,10-11H2,(H,24,25).
What are the key properties of 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid?
2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)cyclohexyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxylic acid is sourced from PubChem (CID 147045437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).