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

C12H17ClFNO — CID 63878844

IUPAC2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine
SMILESCCC(C)(CNC)Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-4-12(2,8-15-3)16-9-5-6-11(14)10(13)7-9/h5-7,15H,4,8H2,1-3H3
InChIKeyUZLOVQRBRKNUEX-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.25
Rot. Bonds5

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

2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine (PubChem CID 63878844) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine
PubChem CID63878844
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine
SMILESCCC(C)(CNC)Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-4-12(2,8-15-3)16-9-5-6-11(14)10(13)7-9/h5-7,15H,4,8H2,1-3H3
InChIKeyUZLOVQRBRKNUEX-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10733406
(2-(4-Chlorophenoxy)ethyl)(methyl)amine
CID 295966
N-[3-(3-chlorophenoxy)propyl]-1-butanamine
CID 2250946
[4-(3-Chlorophenoxy)butyl]dimethylamine oxalate
CID 2183121
Acetamide, N-(2-(p-chlorophenoxy)-2-methylpropyl)-
CID 3021207
1-Propylamine, 2-(p-chlorophenoxy)-2-methyl-, hydrochloride
CID 3053391
2-Butylamine, 3-(p-chlorophenoxy)-3-methyl-, hydrochloride
CID 13147233
(2-(3-Chlorophenoxy)ethyl)(methyl)amine
CID 7131766
2-(3-Chlorophenoxy)ethylamine
CID 14245331
[3-(3-Chlorophenoxy)propyl](methyl)amine
CID 23004751
(3R)-3-(3-chlorophenoxy)pyrrolidine
CID 26192050
2-(3-chlorophenoxy)-N,N-dimethylethanamine
CID 887307

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine (CID 63878844) is 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine is CCC(C)(CNC)Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine?
The InChIKey is UZLOVQRBRKNUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-4-12(2,8-15-3)16-9-5-6-11(14)10(13)7-9/h5-7,15H,4,8H2,1-3H3.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine?
2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 63878844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).