2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol

C13H16ClF2NO2 — CID 115631731

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H16ClF2NO2/c1-2-5-17(6-7-18)9-10-8-11(14)3-4-12(10)19-13(15)16/h2-4,8,13,18H,1,5-7,9H2
InChIKeyJJYJYLGVOHSWJA-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.92
Rot. Bonds8

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol (PubChem CID 115631731) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol
PubChem CID115631731
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.73 g/mol
Exact Mass291.08
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H16ClF2NO2/c1-2-5-17(6-7-18)9-10-8-11(14)3-4-12(10)19-13(15)16/h2-4,8,13,18H,1,5-7,9H2
InChIKeyJJYJYLGVOHSWJA-UHFFFAOYSA-N
XLogP2.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dichlorophenyl)methyl-prop-2-enylamino]ethanol
CID 115647773
2-[[4-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol
CID 111423289
2-[[2-(difluoromethoxy)phenyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 62022488
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440793
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
2-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]ethanol
CID 60686064
2-[(2,4-dichlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 35268423
2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol
CID 111824360
2-[(2-chloro-6-fluorophenyl)methyl-prop-2-enylamino]ethanol
CID 115631698
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol (CID 115631731) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol is C=CCN(CCO)Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol?
The InChIKey is JJYJYLGVOHSWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2/c1-2-5-17(6-7-18)9-10-8-11(14)3-4-12(10)19-13(15)16/h2-4,8,13,18H,1,5-7,9H2.
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol has a molecular weight of 291.73 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol is sourced from PubChem (CID 115631731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).