2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid

C16H15F2NO2 — CID 115529550

IUPAC2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1cccc(C(F)F)c1)c1ccccc1
InChIInChI=1S/C16H15F2NO2/c17-16(18)13-6-4-5-12(9-13)10-19(11-15(20)21)14-7-2-1-3-8-14/h1-9,16H,10-11H2,(H,20,21)
InChIKeyVDTBQWNHFLOPEE-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.72
Rot. Bonds6

About 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid

2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid (PubChem CID 115529550) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
PubChem CID115529550
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1cccc(C(F)F)c1)c1ccccc1
InChIInChI=1S/C16H15F2NO2/c17-16(18)13-6-4-5-12(9-13)10-19(11-15(20)21)14-7-2-1-3-8-14/h1-9,16H,10-11H2,(H,20,21)
InChIKeyVDTBQWNHFLOPEE-UHFFFAOYSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[N-[(3-carbamoylphenyl)methyl]anilino]acetic acid
CID 60838242
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65056826
2-[N-[(3-ethoxyphenyl)methyl]anilino]acetic acid
CID 39385265
2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
CID 113329340
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-[N-[(4-hydroxy-3,5-dimethylphenyl)methyl]anilino]acetic acid
CID 65059194
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
CID 10761896
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid
CID 39436802

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid?
The IUPAC name of 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid (CID 115529550) is 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid is O=C(O)CN(Cc1cccc(C(F)F)c1)c1ccccc1.
What is the InChIKey of 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid?
The InChIKey is VDTBQWNHFLOPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c17-16(18)13-6-4-5-12(9-13)10-19(11-15(20)21)14-7-2-1-3-8-14/h1-9,16H,10-11H2,(H,20,21).
What are the key properties of 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid?
2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid has a molecular weight of 291.30 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid is sourced from PubChem (CID 115529550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).