1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine

C13H14ClFN2O — CID 62538928

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1nc(CNCc2ccc(F)c(Cl)c2)oc1C
InChIInChI=1S/C13H14ClFN2O/c1-8-9(2)18-13(17-8)7-16-6-10-3-4-12(15)11(14)5-10/h3-5,16H,6-7H2,1-2H3
InChIKeyBDKKHJDBPOAJOR-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.37
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine

1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine (PubChem CID 62538928) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
PubChem CID62538928
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1nc(CNCc2ccc(F)c(Cl)c2)oc1C
InChIInChI=1S/C13H14ClFN2O/c1-8-9(2)18-13(17-8)7-16-6-10-3-4-12(15)11(14)5-10/h3-5,16H,6-7H2,1-2H3
InChIKeyBDKKHJDBPOAJOR-UHFFFAOYSA-N
XLogP3.37
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine (CID 62538928) is 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine is Cc1nc(CNCc2ccc(F)c(Cl)c2)oc1C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine?
The InChIKey is BDKKHJDBPOAJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c1-8-9(2)18-13(17-8)7-16-6-10-3-4-12(15)11(14)5-10/h3-5,16H,6-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine?
1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine has a molecular weight of 268.72 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine is sourced from PubChem (CID 62538928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).