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

C24H21ClF3NO3 — CID 174107813

IUPAC2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3cccc(-c4cccc(C(F)(F)F)c4)c3)cc2C1
InChIInChI=1S/C24H20F3NO3.ClH/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);1H
InChIKeyFUYQKCLVOROGBN-UHFFFAOYSA-N
MW463.88 g/mol
LogP5.86
Rot. Bonds4

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

2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (PubChem CID 174107813) has the molecular formula C24H21ClF3NO3 and a molecular weight of 463.88 g/mol. Its IUPAC name is 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
PubChem CID174107813
Molecular FormulaC24H21ClF3NO3
Molecular Weight463.88 g/mol
Exact Mass463.12
IUPAC Name2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCc2ccc(Oc3cccc(-c4cccc(C(F)(F)F)c4)c3)cc2C1
InChIInChI=1S/C24H20F3NO3.ClH/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);1H
InChIKeyFUYQKCLVOROGBN-UHFFFAOYSA-N
XLogP5.86
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.88
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-amino-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210308
2-amino-7-(8-fluoronaphthalen-1-yl)oxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210405
2-amino-7-[(3-phenyl-2-pyridinyl)oxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210305
2-amino-7-[2-(3,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107703
2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210392
2-amino-7-[2-(3-ethylphenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210342
2-amino-7-(2-naphthalen-1-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210271
2-amino-7-[2-(3-chloro-4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107896
2-amino-7-(2-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210210
1-phenoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 91805474
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750

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;hydrochloride?
The IUPAC name of 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride (CID 174107813) is 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is FUYQKCLVOROGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3.ClH/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);1H.
What are the key properties of 2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride?
2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride has a molecular weight of 463.88 g/mol, XLogP of 5.86, 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;hydrochloride is sourced from PubChem (CID 174107813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).