2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride

C12H16ClF2NO2 — CID 168891406

IUPAC2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride
SMILESCOc1cc(CCN)cc(OC)c1C=C(F)F.Cl
InChIInChI=1S/C12H15F2NO2.ClH/c1-16-10-5-8(3-4-15)6-11(17-2)9(10)7-12(13)14;/h5-7H,3-4,15H2,1-2H3;1H
InChIKeyZUBKVMWHDWGUAK-UHFFFAOYSA-N
MW279.71 g/mol
LogP2.86
Rot. Bonds5

About 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride

2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride (PubChem CID 168891406) has the molecular formula C12H16ClF2NO2 and a molecular weight of 279.71 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride
PubChem CID168891406
Molecular FormulaC12H16ClF2NO2
Molecular Weight279.71 g/mol
Exact Mass279.08
IUPAC Name2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride
SMILESCOc1cc(CCN)cc(OC)c1C=C(F)F.Cl
InChIInChI=1S/C12H15F2NO2.ClH/c1-16-10-5-8(3-4-15)6-11(17-2)9(10)7-12(13)14;/h5-7H,3-4,15H2,1-2H3;1H
InChIKeyZUBKVMWHDWGUAK-UHFFFAOYSA-N
XLogP2.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethanamine;hydrochloride
CID 146049973
4-(2-aminoethyl)-2-methoxyaniline;dihydrochloride
CID 122360118
2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride
CID 175787440
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine
CID 141330614
2-[4-(2-fluoroethenyl)-2,5-dimethoxyphenyl]ethanamine;hydrochloride
CID 174237959
2-(3-methoxy-4-methylphenyl)ethanamine
CID 13015320
2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine
CID 165123504
2-(5,6-dimethoxy-3-pyridinyl)ethanamine
CID 66847650
2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]ethanamine
CID 60906197
2-[3-(2-fluorophenyl)-4,5-dimethoxyphenyl]ethanamine
CID 82038950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride?
The IUPAC name of 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride (CID 168891406) is 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride is COc1cc(CCN)cc(OC)c1C=C(F)F.Cl.
What is the InChIKey of 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride?
The InChIKey is ZUBKVMWHDWGUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2.ClH/c1-16-10-5-8(3-4-15)6-11(17-2)9(10)7-12(13)14;/h5-7H,3-4,15H2,1-2H3;1H.
What are the key properties of 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride?
2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride has a molecular weight of 279.71 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethenyl)-3,5-dimethoxyphenyl]ethanamine;hydrochloride is sourced from PubChem (CID 168891406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).