3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine

C13H19F2NO — CID 165176504

IUPAC3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine
SMILESCc1cc(F)ccc1OCCN(C)CCCF
InChIInChI=1S/C13H19F2NO/c1-11-10-12(15)4-5-13(11)17-9-8-16(2)7-3-6-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyXZCUPKJAWBLIGQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.80
Rot. Bonds7

About 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine

3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine (PubChem CID 165176504) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine
PubChem CID165176504
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine
SMILESCc1cc(F)ccc1OCCN(C)CCCF
InChIInChI=1S/C13H19F2NO/c1-11-10-12(15)4-5-13(11)17-9-8-16(2)7-3-6-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyXZCUPKJAWBLIGQ-UHFFFAOYSA-N
XLogP2.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine (CID 165176504) is 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine is Cc1cc(F)ccc1OCCN(C)CCCF.
What is the InChIKey of 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine?
The InChIKey is XZCUPKJAWBLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-11-10-12(15)4-5-13(11)17-9-8-16(2)7-3-6-14/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine?
3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine has a molecular weight of 243.30 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(4-fluoro-2-methylphenoxy)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 165176504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).