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

C12H16FNO2 — CID 117323427

IUPAC(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)cc(CF)c1OC
InChIInChI=1S/C12H16FNO2/c1-15-11-7-9(4-3-5-14)6-10(8-13)12(11)16-2/h3-4,6-7H,5,8,14H2,1-2H3/b4-3+
InChIKeySJQVUQNDTMGCDM-ONEGZZNKSA-N
MW225.26 g/mol
LogP2.15
Rot. Bonds5

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

(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine (PubChem CID 117323427) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
PubChem CID117323427
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)cc(CF)c1OC
InChIInChI=1S/C12H16FNO2/c1-15-11-7-9(4-3-5-14)6-10(8-13)12(11)16-2/h3-4,6-7H,5,8,14H2,1-2H3/b4-3+
InChIKeySJQVUQNDTMGCDM-ONEGZZNKSA-N
XLogP2.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359380
(E)-3-(4-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285338
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-methylphenol
CID 117283631
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)prop-2-en-1-ol
CID 44610392
4-(3-aminoprop-1-enyl)-2-chloro-6-methoxyphenol
CID 169464704
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-(trifluoromethyl)phenol
CID 117369569
5-[(E)-3-aminoprop-1-enyl]-3-ethoxy-2-methoxyphenol
CID 117319602
(E)-3-(7-methoxy-3-methyl-1H-indol-5-yl)prop-2-en-1-amine
CID 117308381
(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 117457050
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine
CID 117355493
(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
CID 117350900

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine (CID 117323427) is (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine is COc1cc(/C=C/CN)cc(CF)c1OC.
What is the InChIKey of (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
The InChIKey is SJQVUQNDTMGCDM-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-15-11-7-9(4-3-5-14)6-10(8-13)12(11)16-2/h3-4,6-7H,5,8,14H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine?
(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine has a molecular weight of 225.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine is sourced from PubChem (CID 117323427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).