2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid

C14H11F4NO3 — CID 163370963

IUPAC2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
SMILESO=C(O)CN1C[C@@]2(CC2F)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C14H11F4NO3/c15-10-4-13(10)6-19(5-11(20)21)12(22)8-2-1-7(3-9(8)13)14(16,17)18/h1-3,10H,4-6H2,(H,20,21)/t10?,13-/m0/s1
InChIKeyTZFZWOYBFPBQLD-HQVZTVAUSA-N
MW317.24 g/mol
LogP2.23
Rot. Bonds2

About 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid

2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid (PubChem CID 163370963) has the molecular formula C14H11F4NO3 and a molecular weight of 317.24 g/mol. Its IUPAC name is 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
PubChem CID163370963
Molecular FormulaC14H11F4NO3
Molecular Weight317.24 g/mol
Exact Mass317.07
IUPAC Name2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
SMILESO=C(O)CN1C[C@@]2(CC2F)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C14H11F4NO3/c15-10-4-13(10)6-19(5-11(20)21)12(22)8-2-1-7(3-9(8)13)14(16,17)18/h1-3,10H,4-6H2,(H,20,21)/t10?,13-/m0/s1
InChIKeyTZFZWOYBFPBQLD-HQVZTVAUSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The IUPAC name of 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid (CID 163370963) is 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The canonical SMILES for 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid is O=C(O)CN1C[C@@]2(CC2F)c2cc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The InChIKey is TZFZWOYBFPBQLD-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H11F4NO3/c15-10-4-13(10)6-19(5-11(20)21)12(22)8-2-1-7(3-9(8)13)14(16,17)18/h1-3,10H,4-6H2,(H,20,21)/t10?,13-/m0/s1.
What are the key properties of 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid has a molecular weight of 317.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid is sourced from PubChem (CID 163370963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).