2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid

C16H11F5N2O2 — CID 143191982

IUPAC2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid
SMILES[H]/N=C(\C(=O)O)c1cc(C(F)(F)F)ccc1NCc1ccc(F)cc1F
InChIInChI=1S/C16H11F5N2O2/c17-10-3-1-8(12(18)6-10)7-23-13-4-2-9(16(19,20)21)5-11(13)14(22)15(24)25/h1-6,22-23H,7H2,(H,24,25)/b22-14-
InChIKeyUQVZULSIQBZMDG-HMAPJEAMSA-N
MW358.27 g/mol
LogP4.05
Rot. Bonds5

About 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid

2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid (PubChem CID 143191982) has the molecular formula C16H11F5N2O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid
PubChem CID143191982
Molecular FormulaC16H11F5N2O2
Molecular Weight358.27 g/mol
Exact Mass358.07
IUPAC Name2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid
SMILES[H]/N=C(\C(=O)O)c1cc(C(F)(F)F)ccc1NCc1ccc(F)cc1F
InChIInChI=1S/C16H11F5N2O2/c17-10-3-1-8(12(18)6-10)7-23-13-4-2-9(16(19,20)21)5-11(13)14(22)15(24)25/h1-6,22-23H,7H2,(H,24,25)/b22-14-
InChIKeyUQVZULSIQBZMDG-HMAPJEAMSA-N
XLogP4.05
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
4-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 81244539
2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-2-iminoacetohydrazide
CID 143191952
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
2-(ethylamino)-5-(trifluoromethyl)benzenecarboximidamide
CID 62201411
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886
ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202085
2-chloro-N-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 43312527
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2,5-difluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22773502
methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate
CID 58439731

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid?
The IUPAC name of 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid (CID 143191982) is 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid.
What is the SMILES notation for 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid?
The canonical SMILES for 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid is [H]/N=C(\C(=O)O)c1cc(C(F)(F)F)ccc1NCc1ccc(F)cc1F.
What is the InChIKey of 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid?
The InChIKey is UQVZULSIQBZMDG-HMAPJEAMSA-N. The full InChI is InChI=1S/C16H11F5N2O2/c17-10-3-1-8(12(18)6-10)7-23-13-4-2-9(16(19,20)21)5-11(13)14(22)15(24)25/h1-6,22-23H,7H2,(H,24,25)/b22-14-.
What are the key properties of 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid?
2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid has a molecular weight of 358.27 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-iminoacetic acid is sourced from PubChem (CID 143191982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).