(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine

C11H13F2NO2 — CID 117330030

IUPAC(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
SMILESCOc1cc(OC)c(F)c(/C=C/CN)c1F
InChIInChI=1S/C11H13F2NO2/c1-15-8-6-9(16-2)11(13)7(10(8)12)4-3-5-14/h3-4,6H,5,14H2,1-2H3/b4-3+
InChIKeyVRDYVASWBGYXOY-ONEGZZNKSA-N
MW229.23 g/mol
LogP1.95
Rot. Bonds4

About (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine

(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine (PubChem CID 117330030) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
PubChem CID117330030
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
SMILESCOc1cc(OC)c(F)c(/C=C/CN)c1F
InChIInChI=1S/C11H13F2NO2/c1-15-8-6-9(16-2)11(13)7(10(8)12)4-3-5-14/h3-4,6H,5,14H2,1-2H3/b4-3+
InChIKeyVRDYVASWBGYXOY-ONEGZZNKSA-N
XLogP1.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(4-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285338
(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine
CID 76997048
(E)-3-[2,6-dimethoxy-4-(methoxymethyl)phenyl]prop-2-en-1-amine
CID 117347125
(E)-3-(2,4-dimethoxy-3,6-dimethylphenyl)prop-2-en-1-amine
CID 117316453
2-[(E)-3-aminoprop-1-enyl]-4,6-difluoro-3-methoxyphenol
CID 117306260
5-[(E)-3-aminoprop-1-enyl]-2-fluoro-4-methoxyphenol
CID 117286690
(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-en-1-amine
CID 117282507
(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine
CID 117460751
(E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine
CID 117326640
(E)-3-(2-bromo-5,6-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460759
2-(2,6-difluoro-3,5-dimethoxyphenyl)propan-1-amine
CID 117333864

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine (CID 117330030) is (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine is COc1cc(OC)c(F)c(/C=C/CN)c1F.
What is the InChIKey of (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine?
The InChIKey is VRDYVASWBGYXOY-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-15-8-6-9(16-2)11(13)7(10(8)12)4-3-5-14/h3-4,6H,5,14H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine?
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine has a molecular weight of 229.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117330030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).