4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid

C16H16FNO3 — CID 141189675

IUPAC4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(O)cc2F)ccc1C(=O)O
InChIInChI=1S/C16H16FNO3/c1-10-7-11(3-5-13(10)16(20)21)9-18(2)15-6-4-12(19)8-14(15)17/h3-8,19H,9H2,1-2H3,(H,20,21)
InChIKeyMQFOCEHWOBGGHQ-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.17
Rot. Bonds4

About 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid

4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid (PubChem CID 141189675) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid
PubChem CID141189675
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(O)cc2F)ccc1C(=O)O
InChIInChI=1S/C16H16FNO3/c1-10-7-11(3-5-13(10)16(20)21)9-18(2)15-6-4-12(19)8-14(15)17/h3-8,19H,9H2,1-2H3,(H,20,21)
InChIKeyMQFOCEHWOBGGHQ-UHFFFAOYSA-N
XLogP3.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254998
5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162647815
2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162650402
2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162650943
2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162655314
4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162660119
2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162667186
2-[4-[(4-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162670341
N,N-bis(4-hydroxyphenyl)-2,3-dimethylbenzamide
CID 23581884
N,N-bis(4-hydroxyphenyl)-4-propylbenzamide
CID 23582528
3-fluoro-N,N-bis(4-hydroxyphenyl)-2-methylbenzamide
CID 46873520
4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid
CID 57391939

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid (CID 141189675) is 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid is Cc1cc(CN(C)c2ccc(O)cc2F)ccc1C(=O)O.
What is the InChIKey of 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid?
The InChIKey is MQFOCEHWOBGGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10-7-11(3-5-13(10)16(20)21)9-18(2)15-6-4-12(19)8-14(15)17/h3-8,19H,9H2,1-2H3,(H,20,21).
What are the key properties of 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid?
4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 141189675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).