2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid

C15H12F3NO4 — CID 175176961

IUPAC2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(O)cc1NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12F3NO4/c16-11-5-10(14(21)22)12(6-13(11)20)19-7-8-1-3-9(4-2-8)23-15(17)18/h1-6,15,19-20H,7H2,(H,21,22)
InChIKeyBXSJUTBMANPHEG-UHFFFAOYSA-N
MW327.26 g/mol
LogP3.44
Rot. Bonds6

About 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid

2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid (PubChem CID 175176961) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid
PubChem CID175176961
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(O)cc1NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12F3NO4/c16-11-5-10(14(21)22)12(6-13(11)20)19-7-8-1-3-9(4-2-8)23-15(17)18/h1-6,15,19-20H,7H2,(H,21,22)
InChIKeyBXSJUTBMANPHEG-UHFFFAOYSA-N
XLogP3.44
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
[4-chloro-3-[[4-(difluoromethoxy)phenyl]methylamino]phenyl]methanol
CID 111466189
2-bromo-4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]aniline
CID 81264495
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
1-[4-(difluoromethoxy)phenyl]-N-[(3,4-difluorophenyl)methyl]methanamine
CID 28678045
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549
2-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-4-iodoaniline
CID 43733617
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-fluorophenyl)acetamide
CID 51181469
3-amino-N-[[4-(difluoromethoxy)phenyl]methyl]oxolane-3-carboxamide
CID 64892174
5-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 63673662

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid (CID 175176961) is 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid is O=C(O)c1cc(F)c(O)cc1NCc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid?
The InChIKey is BXSJUTBMANPHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c16-11-5-10(14(21)22)12(6-13(11)20)19-7-8-1-3-9(4-2-8)23-15(17)18/h1-6,15,19-20H,7H2,(H,21,22).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid?
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid has a molecular weight of 327.26 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 175176961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).