3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol

C11H15ClFNO2 — CID 115122159

IUPAC3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol
SMILESCc1cc(Cl)c(CNCC(O)CO)cc1F
InChIInChI=1S/C11H15ClFNO2/c1-7-2-10(12)8(3-11(7)13)4-14-5-9(16)6-15/h2-3,9,14-16H,4-6H2,1H3
InChIKeyHTLNYIQWHKLLAU-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.23
Rot. Bonds5

About 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol

3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol (PubChem CID 115122159) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol
PubChem CID115122159
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol
SMILESCc1cc(Cl)c(CNCC(O)CO)cc1F
InChIInChI=1S/C11H15ClFNO2/c1-7-2-10(12)8(3-11(7)13)4-14-5-9(16)6-15/h2-3,9,14-16H,4-6H2,1H3
InChIKeyHTLNYIQWHKLLAU-UHFFFAOYSA-N
XLogP1.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2-chloro-5-fluoro-4-methylphenyl)methylamino]methanol
CID 115229083
2-amino-N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115179929
(2-chloro-5-fluoro-4-methylphenyl)methylhydrazine
CID 116932376
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-hydroxypropanamide
CID 115140743
3-[(2,4-difluorophenyl)methylamino]propane-1,2-diol
CID 66174825
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 82850908
3-[(2-fluorophenyl)methylamino]propane-1,2-diol
CID 56986233
3-[(2-chlorophenyl)methylamino]propane-1,2-diol
CID 57229220
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
CID 115193690
1-[(2-chloro-5-fluorophenyl)methylamino]butan-2-ol
CID 102615984
3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122094
(2R)-3-[(2-bromo-5-chlorophenyl)methylamino]propane-1,2-diol
CID 165476502

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol (CID 115122159) is 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol is Cc1cc(Cl)c(CNCC(O)CO)cc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol?
The InChIKey is HTLNYIQWHKLLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-7-2-10(12)8(3-11(7)13)4-14-5-9(16)6-15/h2-3,9,14-16H,4-6H2,1H3.
What are the key properties of 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol?
3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol has a molecular weight of 247.70 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 115122159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).