3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine

C13H19ClFNO — CID 82727591

IUPAC3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
SMILESCCNCC(C)(C)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-4-16-8-13(2,3)9-17-10-5-6-11(14)12(15)7-10/h5-7,16H,4,8-9H2,1-3H3
InChIKeyUCSCQZXPBKTPCP-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.49
Rot. Bonds6

About 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine

3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine (PubChem CID 82727591) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
PubChem CID82727591
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
SMILESCCNCC(C)(C)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-4-16-8-13(2,3)9-17-10-5-6-11(14)12(15)7-10/h5-7,16H,4,8-9H2,1-3H3
InChIKeyUCSCQZXPBKTPCP-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-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 114264333
3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 114042814
N-ethyl-2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 79621726
3-(4-chloro-3-ethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine
CID 79627768
3-(2,4-difluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 79627540
N-ethyl-3-(3-ethylphenoxy)-2,2-dimethylpropan-1-amine
CID 79627888
N-ethyl-2,2-dimethyl-3-[4-(2-methylbutan-2-yl)phenoxy]propan-1-amine
CID 79626547
2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 82726595
3-(4-bromo-3-fluorophenoxy)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 79626121
N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 82727587
3-(5-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 103049675
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 107897588

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine (CID 82727591) is 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine is CCNCC(C)(C)COc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The InChIKey is UCSCQZXPBKTPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-4-16-8-13(2,3)9-17-10-5-6-11(14)12(15)7-10/h5-7,16H,4,8-9H2,1-3H3.
What are the key properties of 3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
3-(4-chloro-3-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-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 82727591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).