3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid

C22H18F3NO3 — CID 155516878

IUPAC3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-26-19-3-1-2-17(12-19)21(27)28/h1-12,26H,13-14H2,(H,27,28)
InChIKeyWQCKJINGGRWJPO-UHFFFAOYSA-N
MW401.38 g/mol
LogP5.59
Rot. Bonds7

About 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid

3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid (PubChem CID 155516878) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid
PubChem CID155516878
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-26-19-3-1-2-17(12-19)21(27)28/h1-12,26H,13-14H2,(H,27,28)
InChIKeyWQCKJINGGRWJPO-UHFFFAOYSA-N
XLogP5.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid (CID 155516878) is 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is WQCKJINGGRWJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c23-22(24,25)18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-26-19-3-1-2-17(12-19)21(27)28/h1-12,26H,13-14H2,(H,27,28).
What are the key properties of 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid?
3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 401.38 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 155516878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).