(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine

C12H15F2NO2 — CID 117359378

IUPAC(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)c(C(F)F)cc1OC
InChIInChI=1S/C12H15F2NO2/c1-16-10-6-8(4-3-5-15)9(12(13)14)7-11(10)17-2/h3-4,6-7,12H,5,15H2,1-2H3/b4-3+
InChIKeyNAIJEFICUBJCIK-ONEGZZNKSA-N
MW243.25 g/mol
LogP2.61
Rot. Bonds5

About (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine

(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine (PubChem CID 117359378) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
PubChem CID117359378
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)c(C(F)F)cc1OC
InChIInChI=1S/C12H15F2NO2/c1-16-10-6-8(4-3-5-15)9(12(13)14)7-11(10)17-2/h3-4,6-7,12H,5,15H2,1-2H3/b4-3+
InChIKeyNAIJEFICUBJCIK-ONEGZZNKSA-N
XLogP2.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359380
(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
CID 117350900
(E)-3-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]prop-2-en-1-amine
CID 117333667
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
5-[(E)-3-aminoprop-1-enyl]-2-fluoro-4-methoxyphenol
CID 117286690
(E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine
CID 117392435
[4-(difluoromethyl)-2,5-dimethoxyphenyl]methanamine
CID 84682512
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117330030
3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169464681
(E)-3-[2-methoxy-4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333674

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine (CID 117359378) is (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine is COc1cc(/C=C/CN)c(C(F)F)cc1OC.
What is the InChIKey of (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The InChIKey is NAIJEFICUBJCIK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-16-10-6-8(4-3-5-15)9(12(13)14)7-11(10)17-2/h3-4,6-7,12H,5,15H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine has a molecular weight of 243.25 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine is sourced from PubChem (CID 117359378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).