1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine

C12H15ClFNO — CID 116869436

IUPAC1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine
SMILESCc1cc(Cl)c(C2(C(C)N)COC2)cc1F
InChIInChI=1S/C12H15ClFNO/c1-7-3-10(13)9(4-11(7)14)12(8(2)15)5-16-6-12/h3-4,8H,5-6,15H2,1-2H3
InChIKeyFWHGIQCINOUCJE-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.40
Rot. Bonds2

About 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine

1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine (PubChem CID 116869436) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine
PubChem CID116869436
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine
SMILESCc1cc(Cl)c(C2(C(C)N)COC2)cc1F
InChIInChI=1S/C12H15ClFNO/c1-7-3-10(13)9(4-11(7)14)12(8(2)15)5-16-6-12/h3-4,8H,5-6,15H2,1-2H3
InChIKeyFWHGIQCINOUCJE-UHFFFAOYSA-N
XLogP2.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine?
The IUPAC name of 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine (CID 116869436) is 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine.
What is the SMILES notation for 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine?
The canonical SMILES for 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine is Cc1cc(Cl)c(C2(C(C)N)COC2)cc1F.
What is the InChIKey of 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine?
The InChIKey is FWHGIQCINOUCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-7-3-10(13)9(4-11(7)14)12(8(2)15)5-16-6-12/h3-4,8H,5-6,15H2,1-2H3.
What are the key properties of 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine?
1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine has a molecular weight of 243.71 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-5-fluoro-4-methylphenyl)oxetan-3-yl]ethanamine is sourced from PubChem (CID 116869436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).