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

C13H18FNO2 — CID 117350900

IUPAC(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
SMILESCOc1cc(C(C)F)cc(/C=C/CN)c1OC
InChIInChI=1S/C13H18FNO2/c1-9(14)11-7-10(5-4-6-15)13(17-3)12(8-11)16-2/h4-5,7-9H,6,15H2,1-3H3/b5-4+
InChIKeyJWCUCZJMLKNVJZ-SNAWJCMRSA-N
MW239.29 g/mol
LogP2.71
Rot. Bonds5

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

(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine (PubChem CID 117350900) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
PubChem CID117350900
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
SMILESCOc1cc(C(C)F)cc(/C=C/CN)c1OC
InChIInChI=1S/C13H18FNO2/c1-9(14)11-7-10(5-4-6-15)13(17-3)12(8-11)16-2/h4-5,7-9H,6,15H2,1-3H3/b5-4+
InChIKeyJWCUCZJMLKNVJZ-SNAWJCMRSA-N
XLogP2.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]prop-2-en-1-amine
CID 117333667
(E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine
CID 117392435
(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359378
(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359380
3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one
CID 117391123
(E)-3-(3-fluoro-2-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285354
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]-2-methylpropan-2-amine
CID 117391659
5-(1-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298695
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine
CID 117351505
(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117323427
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine (CID 117350900) is (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine is COc1cc(C(C)F)cc(/C=C/CN)c1OC.
What is the InChIKey of (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine?
The InChIKey is JWCUCZJMLKNVJZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(14)11-7-10(5-4-6-15)13(17-3)12(8-11)16-2/h4-5,7-9H,6,15H2,1-3H3/b5-4+.
What are the key properties of (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine?
(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine has a molecular weight of 239.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine is sourced from PubChem (CID 117350900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).