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

C13H12ClFN2O — CID 65239885

IUPACN-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(-c2oncc2CNC2CC2)cc1Cl
InChIInChI=1S/C13H12ClFN2O/c14-11-5-8(1-4-12(11)15)13-9(7-17-18-13)6-16-10-2-3-10/h1,4-5,7,10,16H,2-3,6H2
InChIKeyRROXQJSCABGYET-UHFFFAOYSA-N
MW266.70 g/mol
LogP3.39
Rot. Bonds4

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

N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine (PubChem CID 65239885) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine
PubChem CID65239885
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(-c2oncc2CNC2CC2)cc1Cl
InChIInChI=1S/C13H12ClFN2O/c14-11-5-8(1-4-12(11)15)13-9(7-17-18-13)6-16-10-2-3-10/h1,4-5,7,10,16H,2-3,6H2
InChIKeyRROXQJSCABGYET-UHFFFAOYSA-N
XLogP3.39
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine (CID 65239885) is N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine is Fc1ccc(-c2oncc2CNC2CC2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine?
The InChIKey is RROXQJSCABGYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c14-11-5-8(1-4-12(11)15)13-9(7-17-18-13)6-16-10-2-3-10/h1,4-5,7,10,16H,2-3,6H2.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine?
N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine has a molecular weight of 266.70 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 65239885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).