2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol

C10H12F3NO2 — CID 115732638

IUPAC2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1cc(F)c(F)cc1F
InChIInChI=1S/C10H12F3NO2/c11-8-2-10(13)9(12)1-6(8)3-14-7(4-15)5-16/h1-2,7,14-16H,3-5H2
InChIKeyZAIOJHAVXDXAOS-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.55
Rot. Bonds5

About 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol

2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol (PubChem CID 115732638) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
PubChem CID115732638
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1cc(F)c(F)cc1F
InChIInChI=1S/C10H12F3NO2/c11-8-2-10(13)9(12)1-6(8)3-14-7(4-15)5-16/h1-2,7,14-16H,3-5H2
InChIKeyZAIOJHAVXDXAOS-UHFFFAOYSA-N
XLogP0.55
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 61245835
4-methyl-N-[(2,4,5-trifluorophenyl)methyl]pent-1-yn-3-amine
CID 114202121
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
CID 51863621
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
[1-[(2,4,5-trifluorophenyl)methylamino]cyclopropyl]methanol
CID 115763151
N,N-dimethyl-2-[(2,4,5-trifluorophenyl)methylamino]propanamide
CID 103792586
(2R)-2-[(2,5-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922865
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(2,4,5-trifluorophenyl)acetamide
CID 99780548
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine
CID 103793243

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol (CID 115732638) is 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol is OCC(CO)NCc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol?
The InChIKey is ZAIOJHAVXDXAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c11-8-2-10(13)9(12)1-6(8)3-14-7(4-15)5-16/h1-2,7,14-16H,3-5H2.
What are the key properties of 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol?
2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol has a molecular weight of 235.20 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 115732638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).