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

C12H15F2NO2 — CID 117359380

IUPAC(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)cc(C(F)F)c1OC
InChIInChI=1S/C12H15F2NO2/c1-16-10-7-8(4-3-5-15)6-9(12(13)14)11(10)17-2/h3-4,6-7,12H,5,15H2,1-2H3/b4-3+
InChIKeyPPQKIJHVVAQMRY-ONEGZZNKSA-N
MW243.25 g/mol
LogP2.61
Rot. Bonds5

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

(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine (PubChem CID 117359380) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is (E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
PubChem CID117359380
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)cc(C(F)F)c1OC
InChIInChI=1S/C12H15F2NO2/c1-16-10-7-8(4-3-5-15)6-9(12(13)14)11(10)17-2/h3-4,6-7,12H,5,15H2,1-2H3/b4-3+
InChIKeyPPQKIJHVVAQMRY-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-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117323427
(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359378
(E)-3-(4-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285338
(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine
CID 117352025
(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 117457050
5-[(E)-3-aminoprop-1-enyl]-3-ethoxy-2-methoxyphenol
CID 117319602
(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
CID 117350900
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-methylphenol
CID 117283631
4-(3-aminoprop-1-enyl)-2-chloro-6-methoxyphenol
CID 169464704
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-(trifluoromethyl)phenol
CID 117369569
(E)-3-(7-methoxy-3-methyl-1H-indol-5-yl)prop-2-en-1-amine
CID 117308381
(E)-3-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]prop-2-en-1-amine
CID 117333667

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine (CID 117359380) is (E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine is COc1cc(/C=C/CN)cc(C(F)F)c1OC.
What is the InChIKey of (E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The InChIKey is PPQKIJHVVAQMRY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-16-10-7-8(4-3-5-15)6-9(12(13)14)11(10)17-2/h3-4,6-7,12H,5,15H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
(E)-3-[3-(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-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine is sourced from PubChem (CID 117359380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).