2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine

C13H17ClFNO — CID 103043101

IUPAC2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine
SMILESCC1CCC(C(N)Cc2ccc(F)c(Cl)c2)O1
InChIInChI=1S/C13H17ClFNO/c1-8-2-5-13(17-8)12(16)7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12-13H,2,5,7,16H2,1H3
InChIKeyXHYWVXOXQSRMBF-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.92
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine

2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine (PubChem CID 103043101) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine
PubChem CID103043101
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine
SMILESCC1CCC(C(N)Cc2ccc(F)c(Cl)c2)O1
InChIInChI=1S/C13H17ClFNO/c1-8-2-5-13(17-8)12(16)7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12-13H,2,5,7,16H2,1H3
InChIKeyXHYWVXOXQSRMBF-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine
CID 115839233
2-(3-chloro-4-fluorophenyl)-1-(3-methylcyclohexyl)ethanamine
CID 103039934
2-(3-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanamine
CID 115840738
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
2-(5-chlorothiophen-2-yl)-1-(5-methyloxolan-2-yl)ethanamine
CID 115841479
2-(3,4-dichlorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)ethanamine
CID 115843383
[2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]hydrazine
CID 105290501
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
(2-chloro-5-fluorophenyl)-(5-methyloxolan-2-yl)methanamine
CID 105396850
2-(3-chloro-4-fluorophenyl)-1-(2-phenylcyclopropyl)ethanamine
CID 103043186
1-(3-chloro-4-fluorophenyl)-3-cycloheptylpropan-2-amine
CID 103042970
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 103040066

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine (CID 103043101) is 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine is CC1CCC(C(N)Cc2ccc(F)c(Cl)c2)O1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine?
The InChIKey is XHYWVXOXQSRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-8-2-5-13(17-8)12(16)7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12-13H,2,5,7,16H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine?
2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine has a molecular weight of 257.74 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine is sourced from PubChem (CID 103043101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).