3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol

C11H15F2NO2 — CID 66170453

IUPAC3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1ccc(F)c(F)c1
InChIInChI=1S/C11H15F2NO2/c1-11(16,7-15)6-14-5-8-2-3-9(12)10(13)4-8/h2-4,14-16H,5-7H2,1H3
InChIKeyWYKLQBFGLJDCNS-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.80
Rot. Bonds5

About 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol

3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol (PubChem CID 66170453) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol
PubChem CID66170453
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1ccc(F)c(F)c1
InChIInChI=1S/C11H15F2NO2/c1-11(16,7-15)6-14-5-8-2-3-9(12)10(13)4-8/h2-4,14-16H,5-7H2,1H3
InChIKeyWYKLQBFGLJDCNS-UHFFFAOYSA-N
XLogP0.80
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447
2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol
CID 66171306
3-[(3-chloro-5-fluorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 114452969
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
3-(3,4-difluorophenyl)-N-(2,3-dihydroxy-2-methylpropyl)propanamide
CID 66169617
3-[(3,4-difluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 103824416
3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66168561
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 66170449
1-[(4-bromo-3-fluorophenyl)methylamino]-2-methylpentan-2-ol
CID 103773692
2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
CID 107104503

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol (CID 66170453) is 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol is CC(O)(CO)CNCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol?
The InChIKey is WYKLQBFGLJDCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-11(16,7-15)6-14-5-8-2-3-9(12)10(13)4-8/h2-4,14-16H,5-7H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol?
3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol has a molecular weight of 231.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66170453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).