2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid

C16H16FNO2 — CID 115461942

IUPAC2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
SMILESCc1cc(NCc2ccccc2CC(=O)O)ccc1F
InChIInChI=1S/C16H16FNO2/c1-11-8-14(6-7-15(11)17)18-10-13-5-3-2-4-12(13)9-16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyVLGJFNRCVNSPPA-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.37
Rot. Bonds5

About 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid

2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid (PubChem CID 115461942) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
PubChem CID115461942
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
SMILESCc1cc(NCc2ccccc2CC(=O)O)ccc1F
InChIInChI=1S/C16H16FNO2/c1-11-8-14(6-7-15(11)17)18-10-13-5-3-2-4-12(13)9-16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyVLGJFNRCVNSPPA-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
2-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361
2-[2-[(3-fluoroanilino)methyl]phenyl]acetic acid
CID 115461455
4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
CID 55119119
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
2-[2-[[(2-methyl-4-pyridinyl)amino]methyl]phenyl]acetic acid
CID 113482465
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylaniline
CID 104791781
N-[(2,6-difluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55118977

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid (CID 115461942) is 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid is Cc1cc(NCc2ccccc2CC(=O)O)ccc1F.
What is the InChIKey of 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid?
The InChIKey is VLGJFNRCVNSPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-8-14(6-7-15(11)17)18-10-13-5-3-2-4-12(13)9-16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid?
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid has a molecular weight of 273.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 115461942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).