3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine

C13H19ClFNO — CID 114264333

IUPAC3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
SMILESCCNCC(C)(C)COc1cc(F)ccc1Cl
InChIInChI=1S/C13H19ClFNO/c1-4-16-8-13(2,3)9-17-12-7-10(15)5-6-11(12)14/h5-7,16H,4,8-9H2,1-3H3
InChIKeyAHBPTDHYSZDIEU-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.49
Rot. Bonds6

About 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine

3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine (PubChem CID 114264333) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
PubChem CID114264333
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
SMILESCCNCC(C)(C)COc1cc(F)ccc1Cl
InChIInChI=1S/C13H19ClFNO/c1-4-16-8-13(2,3)9-17-12-7-10(15)5-6-11(12)14/h5-7,16H,4,8-9H2,1-3H3
InChIKeyAHBPTDHYSZDIEU-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-difluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 79627540
3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 82727591
3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 114042814
3-(2-tert-butylphenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 79628769
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702
N-ethyl-2,2-dimethyl-3-(2-methylphenoxy)propan-1-amine
CID 79626871
N-ethyl-2,2-dimethyl-3-(2-methylsulfanylphenoxy)propan-1-amine
CID 79627608
N-ethyl-3-(2-ethylphenoxy)-2,2-dimethylpropan-1-amine
CID 79627245
3-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 79627041
N-ethyl-2,2-dimethyl-3-naphthalen-1-yloxypropan-1-amine
CID 79626722
2-(2-chloro-5-fluorophenyl)-1-(ethylamino)propan-2-ol
CID 105396212
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461305

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine (CID 114264333) is 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine is CCNCC(C)(C)COc1cc(F)ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The InChIKey is AHBPTDHYSZDIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-4-16-8-13(2,3)9-17-12-7-10(15)5-6-11(12)14/h5-7,16H,4,8-9H2,1-3H3.
What are the key properties of 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 114264333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).