3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid

C20H20F3NO3 — CID 122034232

IUPAC3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2(Cc3ccc(C(F)(F)F)cc3)CCOC2)c1
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)17-6-4-14(5-7-17)11-19(8-9-27-13-19)24-12-15-2-1-3-16(10-15)18(25)26/h1-7,10,24H,8-9,11-13H2,(H,25,26)
InChIKeyLJKRAEQBQNEOEZ-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.89
Rot. Bonds6

About 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid

3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid (PubChem CID 122034232) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid
PubChem CID122034232
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2(Cc3ccc(C(F)(F)F)cc3)CCOC2)c1
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)17-6-4-14(5-7-17)11-19(8-9-27-13-19)24-12-15-2-1-3-16(10-15)18(25)26/h1-7,10,24H,8-9,11-13H2,(H,25,26)
InChIKeyLJKRAEQBQNEOEZ-UHFFFAOYSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
CID 103264154
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
CID 62906139
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793
3-[(morpholin-4-ylamino)methyl]benzoic acid
CID 103261048
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]oxan-4-amine
CID 115758041
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[(1-adamantylamino)methyl]benzoic acid
CID 103231285
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
CID 122033086
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid (CID 122034232) is 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC2(Cc3ccc(C(F)(F)F)cc3)CCOC2)c1.
What is the InChIKey of 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid?
The InChIKey is LJKRAEQBQNEOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c21-20(22,23)17-6-4-14(5-7-17)11-19(8-9-27-13-19)24-12-15-2-1-3-16(10-15)18(25)26/h1-7,10,24H,8-9,11-13H2,(H,25,26).
What are the key properties of 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid?
3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid has a molecular weight of 379.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122034232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).