2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine

C14H18ClF2NO2 — CID 103854557

IUPAC2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine
SMILESC=CCCOCCNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H18ClF2NO2/c1-2-3-7-19-8-6-18-10-11-9-12(15)4-5-13(11)20-14(16)17/h2,4-5,9,14,18H,1,3,6-8,10H2
InChIKeyZHWIGOINQJSREV-UHFFFAOYSA-N
MW305.75 g/mol
LogP3.62
Rot. Bonds10

About 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine

2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 103854557) has the molecular formula C14H18ClF2NO2 and a molecular weight of 305.75 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine
PubChem CID103854557
Molecular FormulaC14H18ClF2NO2
Molecular Weight305.75 g/mol
Exact Mass305.10
IUPAC Name2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine
SMILESC=CCCOCCNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H18ClF2NO2/c1-2-3-7-19-8-6-18-10-11-9-12(15)4-5-13(11)20-14(16)17/h2,4-5,9,14,18H,1,3,6-8,10H2
InChIKeyZHWIGOINQJSREV-UHFFFAOYSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
CID 103854381
2-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]prop-2-en-1-amine
CID 115702536
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
5-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302833
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methylhexan-1-amine
CID 115325198
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 43425059
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081267
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine (CID 103854557) is 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine is C=CCCOCCNCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is ZHWIGOINQJSREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO2/c1-2-3-7-19-8-6-18-10-11-9-12(15)4-5-13(11)20-14(16)17/h2,4-5,9,14,18H,1,3,6-8,10H2.
What are the key properties of 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine?
2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 305.75 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 103854557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).