4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol

C14H14FNO2 — CID 28968371

IUPAC4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol
SMILESCc1ccc(F)c(NCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H14FNO2/c1-9-2-4-11(15)12(6-9)16-8-10-3-5-13(17)14(18)7-10/h2-7,16-18H,8H2,1H3
InChIKeyIJXGHUMUNIDPBE-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.16
Rot. Bonds3

About 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol

4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol (PubChem CID 28968371) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol
PubChem CID28968371
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol
SMILESCc1ccc(F)c(NCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H14FNO2/c1-9-2-4-11(15)12(6-9)16-8-10-3-5-13(17)14(18)7-10/h2-7,16-18H,8H2,1H3
InChIKeyIJXGHUMUNIDPBE-UHFFFAOYSA-N
XLogP3.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3,4-dihydroxyphenyl)methylamino]-4-fluorophenyl]acetamide
CID 43672553
N-[(3-bromo-4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 105401099
2-fluoro-N-[(3-fluorophenyl)methyl]-5-methylaniline
CID 28879450
2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
CID 97249625
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 43235538
2-fluoro-N-[(4-methoxyphenyl)methyl]-5-methylaniline
CID 28968417
2-fluoro-5-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760447
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
N-[[4-(diethylamino)phenyl]methyl]-2-fluoro-5-methylaniline
CID 28968123
N-[(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 65022563
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
2-bromo-4-[(2,5-difluoroanilino)methyl]phenol
CID 63045325

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol (CID 28968371) is 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol is Cc1ccc(F)c(NCc2ccc(O)c(O)c2)c1.
What is the InChIKey of 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol?
The InChIKey is IJXGHUMUNIDPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-9-2-4-11(15)12(6-9)16-8-10-3-5-13(17)14(18)7-10/h2-7,16-18H,8H2,1H3.
What are the key properties of 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol?
4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol has a molecular weight of 247.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 28968371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).