(4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone

C12H13ClFNO2 — CID 105396430

IUPAC(4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone
SMILESCC1(C(=O)c2cc(F)ccc2Cl)COCC1N
InChIInChI=1S/C12H13ClFNO2/c1-12(6-17-5-10(12)15)11(16)8-4-7(14)2-3-9(8)13/h2-4,10H,5-6,15H2,1H3
InChIKeyVAOHKWPSOMMIBN-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.03
Rot. Bonds2

About (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone

(4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone (PubChem CID 105396430) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone
PubChem CID105396430
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name(4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone
SMILESCC1(C(=O)c2cc(F)ccc2Cl)COCC1N
InChIInChI=1S/C12H13ClFNO2/c1-12(6-17-5-10(12)15)11(16)8-4-7(14)2-3-9(8)13/h2-4,10H,5-6,15H2,1H3
InChIKeyVAOHKWPSOMMIBN-UHFFFAOYSA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone?
The IUPAC name of (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone (CID 105396430) is (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone.
What is the SMILES notation for (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone?
The canonical SMILES for (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone is CC1(C(=O)c2cc(F)ccc2Cl)COCC1N.
What is the InChIKey of (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone?
The InChIKey is VAOHKWPSOMMIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-12(6-17-5-10(12)15)11(16)8-4-7(14)2-3-9(8)13/h2-4,10H,5-6,15H2,1H3.
What are the key properties of (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone?
(4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone has a molecular weight of 257.69 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methyloxolan-3-yl)-(2-chloro-5-fluorophenyl)methanone is sourced from PubChem (CID 105396430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).