1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine

C15H17ClFNOS — CID 82716704

IUPAC1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(Oc1ccc(Cl)c(F)c1)c1sccc1C
InChIInChI=1S/C15H17ClFNOS/c1-3-13(18)14(15-9(2)6-7-20-15)19-10-4-5-11(16)12(17)8-10/h4-8,13-14H,3,18H2,1-2H3
InChIKeyJGSDLZPRAWLAHF-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.71
Rot. Bonds5

About 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine

1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine (PubChem CID 82716704) has the molecular formula C15H17ClFNOS and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
PubChem CID82716704
Molecular FormulaC15H17ClFNOS
Molecular Weight313.83 g/mol
Exact Mass313.07
IUPAC Name1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(Oc1ccc(Cl)c(F)c1)c1sccc1C
InChIInChI=1S/C15H17ClFNOS/c1-3-13(18)14(15-9(2)6-7-20-15)19-10-4-5-11(16)12(17)8-10/h4-8,13-14H,3,18H2,1-2H3
InChIKeyJGSDLZPRAWLAHF-UHFFFAOYSA-N
XLogP4.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3,5-dimethylphenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 63460480
1-(2,5-dichlorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 63457801
1-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 55021117
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 102721766
1-(4-chloro-3-methylphenoxy)-1-(2-chlorophenyl)butan-2-amine
CID 63459345
1-(3,4-dichlorophenoxy)-1-(4-fluorophenyl)butan-2-amine
CID 63461965
1-(3-methylthiophen-2-yl)-1-(2-propoxyethoxy)butan-2-amine
CID 55232648
1-(4-chloro-3-fluorophenoxy)-1-thiophen-3-ylpropan-2-amine
CID 82716776
1-(5-bromothiophen-2-yl)-1-(4-chloro-3-methylphenoxy)butan-2-amine
CID 63460438
2-(4-chloro-3-fluorophenoxy)-N-methylbutan-1-amine
CID 82727583
1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-(3-methylthiophen-2-yl)butan-2-amine
CID 112587258
2-[2-[2-amino-1-(3-methylthiophen-2-yl)butoxy]phenyl]ethanol
CID 107712111

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine (CID 82716704) is 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine is CCC(N)C(Oc1ccc(Cl)c(F)c1)c1sccc1C.
What is the InChIKey of 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine?
The InChIKey is JGSDLZPRAWLAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNOS/c1-3-13(18)14(15-9(2)6-7-20-15)19-10-4-5-11(16)12(17)8-10/h4-8,13-14H,3,18H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine?
1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine has a molecular weight of 313.83 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine is sourced from PubChem (CID 82716704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).