1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine

C17H19ClFNO — CID 116689296

IUPAC1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1ccccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C17H19ClFNO/c1-3-14(20-4-2)12-8-5-6-10-15(12)21-16-11-7-9-13(18)17(16)19/h5-11,14,20H,3-4H2,1-2H3
InChIKeyXXFIXUGSYOEVPH-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.33
Rot. Bonds6

About 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine

1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine (PubChem CID 116689296) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine
PubChem CID116689296
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1ccccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C17H19ClFNO/c1-3-14(20-4-2)12-8-5-6-10-15(12)21-16-11-7-9-13(18)17(16)19/h5-11,14,20H,3-4H2,1-2H3
InChIKeyXXFIXUGSYOEVPH-UHFFFAOYSA-N
XLogP5.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine (CID 116689296) is 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine is CCNC(CC)c1ccccc1Oc1cccc(Cl)c1F.
What is the InChIKey of 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine?
The InChIKey is XXFIXUGSYOEVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-14(20-4-2)12-8-5-6-10-15(12)21-16-11-7-9-13(18)17(16)19/h5-11,14,20H,3-4H2,1-2H3.
What are the key properties of 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine?
1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine has a molecular weight of 307.80 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 116689296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).