N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine

C13H19ClFNO2 — CID 113368479

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine
SMILESCOCC(CNC(C)c1ccc(F)c(Cl)c1)OC
InChIInChI=1S/C13H19ClFNO2/c1-9(16-7-11(18-3)8-17-2)10-4-5-13(15)12(14)6-10/h4-6,9,11,16H,7-8H2,1-3H3
InChIKeyVCQRAQYRSLYXCS-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.79
Rot. Bonds7

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine (PubChem CID 113368479) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine
PubChem CID113368479
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine
SMILESCOCC(CNC(C)c1ccc(F)c(Cl)c1)OC
InChIInChI=1S/C13H19ClFNO2/c1-9(16-7-11(18-3)8-17-2)10-4-5-13(15)12(14)6-10/h4-6,9,11,16H,7-8H2,1-3H3
InChIKeyVCQRAQYRSLYXCS-UHFFFAOYSA-N
XLogP2.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-fluoro-4-methylphenyl)ethyl]-2,3-dimethoxypropan-1-amine
CID 113368956
2-chloro-1-fluoro-4-(1-methoxypropan-2-yl)benzene
CID 130178989
2-(3-chloro-4-fluorophenoxy)-3-methoxy-N-propan-2-ylpropan-1-amine
CID 103228708
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173
1-(3-chloro-4-fluorophenyl)-N-methoxyethanamine
CID 78968847
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
CID 75471673
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43207354
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
1-(3-chloro-4-fluorophenyl)-N-(2-methylpropoxy)ethanamine
CID 82710342
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine (CID 113368479) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine is COCC(CNC(C)c1ccc(F)c(Cl)c1)OC.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine?
The InChIKey is VCQRAQYRSLYXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-9(16-7-11(18-3)8-17-2)10-4-5-13(15)12(14)6-10/h4-6,9,11,16H,7-8H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine has a molecular weight of 275.75 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine is sourced from PubChem (CID 113368479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).