2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol

C16H18FNO — CID 171825429

IUPAC2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2cc(C)c(F)c(CN)c2)c(O)c1
InChIInChI=1S/C16H18FNO/c1-9-4-10(2)15(14(19)5-9)12-6-11(3)16(17)13(7-12)8-18/h4-7,19H,8,18H2,1-3H3
InChIKeyRJPSOYHZCITVCW-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.58
Rot. Bonds2

About 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol

2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol (PubChem CID 171825429) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol
PubChem CID171825429
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2cc(C)c(F)c(CN)c2)c(O)c1
InChIInChI=1S/C16H18FNO/c1-9-4-10(2)15(14(19)5-9)12-6-11(3)16(17)13(7-12)8-18/h4-7,19H,8,18H2,1-3H3
InChIKeyRJPSOYHZCITVCW-UHFFFAOYSA-N
XLogP3.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol?
The IUPAC name of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol (CID 171825429) is 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol?
The canonical SMILES for 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol is Cc1cc(C)c(-c2cc(C)c(F)c(CN)c2)c(O)c1.
What is the InChIKey of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol?
The InChIKey is RJPSOYHZCITVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-9-4-10(2)15(14(19)5-9)12-6-11(3)16(17)13(7-12)8-18/h4-7,19H,8,18H2,1-3H3.
What are the key properties of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol?
2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol has a molecular weight of 259.32 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol is sourced from PubChem (CID 171825429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).