3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine

C13H20FNO2 — CID 117355471

IUPAC3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine
SMILESCOc1cc(C(C)F)c(OC)cc1CCCN
InChIInChI=1S/C13H20FNO2/c1-9(14)11-8-12(16-2)10(5-4-6-15)7-13(11)17-3/h7-9H,4-6,15H2,1-3H3
InChIKeyYVMKMWTZWQIPOC-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.63
Rot. Bonds6

About 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine

3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine (PubChem CID 117355471) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine
PubChem CID117355471
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine
SMILESCOc1cc(C(C)F)c(OC)cc1CCCN
InChIInChI=1S/C13H20FNO2/c1-9(14)11-8-12(16-2)10(5-4-6-15)7-13(11)17-3/h7-9H,4-6,15H2,1-3H3
InChIKeyYVMKMWTZWQIPOC-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine
CID 117355470
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]ethanamine
CID 117327151
3-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681019
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
3-(4-ethoxy-2,5-dimethoxyphenyl)propan-1-amine
CID 171474993
1-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-N-methoxymethanamine
CID 117359818
4-(2,5-dimethoxy-4-propan-2-yloxyphenyl)butan-1-amine
CID 117422151
[4-(difluoromethyl)-2,5-dimethoxyphenyl]methanamine
CID 84682512
1-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]propan-2-amine
CID 117355444
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine?
The IUPAC name of 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine (CID 117355471) is 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine?
The canonical SMILES for 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine is COc1cc(C(C)F)c(OC)cc1CCCN.
What is the InChIKey of 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine?
The InChIKey is YVMKMWTZWQIPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-9(14)11-8-12(16-2)10(5-4-6-15)7-13(11)17-3/h7-9H,4-6,15H2,1-3H3.
What are the key properties of 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine?
3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine has a molecular weight of 241.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine is sourced from PubChem (CID 117355471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).