2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C24H20F3NO3 — CID 169210286

IUPAC2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3cccc(-c4cccc(C(F)(F)F)c4)c3)cc2C1
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)19-5-1-3-16(11-19)17-4-2-6-20(12-17)31-21-8-7-15-9-10-23(28,22(29)30)14-18(15)13-21/h1-8,11-13H,9-10,14,28H2,(H,29,30)
InChIKeyHDJQBWURBGXVCR-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.44
Rot. Bonds4

About 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 169210286) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID169210286
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3cccc(-c4cccc(C(F)(F)F)c4)c3)cc2C1
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)19-5-1-3-16(11-19)17-4-2-6-20(12-17)31-21-8-7-15-9-10-23(28,22(29)30)14-18(15)13-21/h1-8,11-13H,9-10,14,28H2,(H,29,30)
InChIKeyHDJQBWURBGXVCR-UHFFFAOYSA-N
XLogP5.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 169210286) is 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is NC1(C(=O)O)CCc2ccc(Oc3cccc(-c4cccc(C(F)(F)F)c4)c3)cc2C1.
What is the InChIKey of 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is HDJQBWURBGXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c25-24(26,27)19-5-1-3-16(11-19)17-4-2-6-20(12-17)31-21-8-7-15-9-10-23(28,22(29)30)14-18(15)13-21/h1-8,11-13H,9-10,14,28H2,(H,29,30).
What are the key properties of 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 427.42 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 169210286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).