7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C18H16F3NO3 — CID 175482125

IUPAC7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)15-4-1-12(2-5-15)11-25-16-6-3-13-7-8-22(17(23)24)10-14(13)9-16/h1-6,9H,7-8,10-11H2,(H,23,24)
InChIKeyYJCRAMUIJJBHQR-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.32
Rot. Bonds3

About 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175482125) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175482125
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)15-4-1-12(2-5-15)11-25-16-6-3-13-7-8-22(17(23)24)10-14(13)9-16/h1-6,9H,7-8,10-11H2,(H,23,24)
InChIKeyYJCRAMUIJJBHQR-UHFFFAOYSA-N
XLogP4.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68876412
[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
CID 169116242
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169116390
6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
CID 143447303
2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 143563987
2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile
CID 141082757
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175482125) is 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is YJCRAMUIJJBHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c19-18(20,21)15-4-1-12(2-5-15)11-25-16-6-3-13-7-8-22(17(23)24)10-14(13)9-16/h1-6,9H,7-8,10-11H2,(H,23,24).
What are the key properties of 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 351.32 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175482125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).