1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol

C16H23F2NO3 — CID 24713479

IUPAC1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(CCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C16H23F2NO3/c1-3-7-22-12-15(20)11-19(6-8-21-2)10-13-4-5-14(17)9-16(13)18/h3-5,9,15,20H,1,6-8,10-12H2,2H3
InChIKeyZYBQXATYJYTITJ-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.98
Rot. Bonds11

About 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol

1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 24713479) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID24713479
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Name1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(CCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C16H23F2NO3/c1-3-7-22-12-15(20)11-19(6-8-21-2)10-13-4-5-14(17)9-16(13)18/h3-5,9,15,20H,1,6-8,10-12H2,2H3
InChIKeyZYBQXATYJYTITJ-UHFFFAOYSA-N
XLogP1.98
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol (CID 24713479) is 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(CCOC)Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is ZYBQXATYJYTITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-3-7-22-12-15(20)11-19(6-8-21-2)10-13-4-5-14(17)9-16(13)18/h3-5,9,15,20H,1,6-8,10-12H2,2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 315.36 g/mol, XLogP of 1.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 24713479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).