2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol

C12H17BrFNO2 — CID 107592068

IUPAC2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol
SMILESCc1cc(F)c(Br)cc1NCC(C)(CO)CO
InChIInChI=1S/C12H17BrFNO2/c1-8-3-10(14)9(13)4-11(8)15-5-12(2,6-16)7-17/h3-4,15-17H,5-7H2,1-2H3
InChIKeyFIIZXUSTAREKEC-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.30
Rot. Bonds5

About 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol

2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol (PubChem CID 107592068) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol
PubChem CID107592068
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol
SMILESCc1cc(F)c(Br)cc1NCC(C)(CO)CO
InChIInChI=1S/C12H17BrFNO2/c1-8-3-10(14)9(13)4-11(8)15-5-12(2,6-16)7-17/h3-4,15-17H,5-7H2,1-2H3
InChIKeyFIIZXUSTAREKEC-UHFFFAOYSA-N
XLogP2.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(2-ethylbutyl)-4-fluoro-2-methylaniline
CID 107591186
2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734
5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
CID 107591926
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
2-(5-bromo-4-fluoro-2-methylanilino)-1-(2,4-difluorophenyl)ethanol
CID 107591968
1-(5-bromo-4-fluoro-2-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 107591853
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
5-bromo-N-(2-cyclohexylethyl)-4-fluoro-2-methylaniline
CID 107591544
3-[(5-bromo-4-fluoro-2-methylanilino)methyl]-5-fluorophenol
CID 107591256

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol (CID 107592068) is 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol is Cc1cc(F)c(Br)cc1NCC(C)(CO)CO.
What is the InChIKey of 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol?
The InChIKey is FIIZXUSTAREKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-8-3-10(14)9(13)4-11(8)15-5-12(2,6-16)7-17/h3-4,15-17H,5-7H2,1-2H3.
What are the key properties of 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol?
2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol has a molecular weight of 306.18 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-fluoro-2-methylanilino)methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 107592068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).