2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine

C13H19ClFNO — CID 82726595

IUPAC2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-4-7-16-9-13(2,3)17-10-5-6-11(14)12(15)8-10/h5-6,8,16H,4,7,9H2,1-3H3
InChIKeyNYWNATGRKBSRSQ-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine

2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine (PubChem CID 82726595) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
PubChem CID82726595
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-4-7-16-9-13(2,3)17-10-5-6-11(14)12(15)8-10/h5-6,8,16H,4,7,9H2,1-3H3
InChIKeyNYWNATGRKBSRSQ-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine (CID 82726595) is 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine is CCCNCC(C)(C)Oc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine?
The InChIKey is NYWNATGRKBSRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-4-7-16-9-13(2,3)17-10-5-6-11(14)12(15)8-10/h5-6,8,16H,4,7,9H2,1-3H3.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine?
2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 82726595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).