2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol

C19H21F2NO — CID 141065141

IUPAC2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol
SMILESC=C[C@@H](CN(CCO)Cc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2NO/c1-2-16(17-8-9-18(20)19(21)12-17)14-22(10-11-23)13-15-6-4-3-5-7-15/h2-9,12,16,23H,1,10-11,13-14H2/t16-/m0/s1
InChIKeyZFPXFKROYMXLJN-INIZCTEOSA-N
MW317.38 g/mol
LogP3.73
Rot. Bonds8

About 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol

2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol (PubChem CID 141065141) has the molecular formula C19H21F2NO and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol
PubChem CID141065141
Molecular FormulaC19H21F2NO
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol
SMILESC=C[C@@H](CN(CCO)Cc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2NO/c1-2-16(17-8-9-18(20)19(21)12-17)14-22(10-11-23)13-15-6-4-3-5-7-15/h2-9,12,16,23H,1,10-11,13-14H2/t16-/m0/s1
InChIKeyZFPXFKROYMXLJN-INIZCTEOSA-N
XLogP3.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(2,5-difluorophenyl)ethanol
CID 94957732
2-[bis(2-hydroxyethyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 82217071
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
2-[benzyl(2-fluoroethyl)amino]ethanol
CID 80601443
2-[benzyl(2-bromoprop-2-enyl)amino]ethanol
CID 62115476
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid
CID 66615175
2-[benzyl-[(4-bromophenyl)methyl]amino]ethanol;hydrochloride
CID 2845478
7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
CID 54202993
2-[benzyl-[(3-chloro-2-fluorophenyl)methyl]amino]ethanol
CID 103881517
2-[benzyl-[(3,5-dimethylphenyl)methyl]amino]ethanol
CID 60684939

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol (CID 141065141) is 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol is C=C[C@@H](CN(CCO)Cc1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol?
The InChIKey is ZFPXFKROYMXLJN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21F2NO/c1-2-16(17-8-9-18(20)19(21)12-17)14-22(10-11-23)13-15-6-4-3-5-7-15/h2-9,12,16,23H,1,10-11,13-14H2/t16-/m0/s1.
What are the key properties of 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol?
2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol has a molecular weight of 317.38 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol is sourced from PubChem (CID 141065141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).