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

C11H8ClF4N3O — CID 79258933

IUPACN-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFc1ccc(-c2noc(CNCC(F)(F)F)n2)cc1Cl
InChIInChI=1S/C11H8ClF4N3O/c12-7-3-6(1-2-8(7)13)10-18-9(20-19-10)4-17-5-11(14,15)16/h1-3,17H,4-5H2
InChIKeyURXWIUZKULOPRH-UHFFFAOYSA-N
MW309.65 g/mol
LogP3.18
Rot. Bonds4

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

N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 79258933) has the molecular formula C11H8ClF4N3O and a molecular weight of 309.65 g/mol. Its IUPAC name is N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID79258933
Molecular FormulaC11H8ClF4N3O
Molecular Weight309.65 g/mol
Exact Mass309.03
IUPAC NameN-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFc1ccc(-c2noc(CNCC(F)(F)F)n2)cc1Cl
InChIInChI=1S/C11H8ClF4N3O/c12-7-3-6(1-2-8(7)13)10-18-9(20-19-10)4-17-5-11(14,15)16/h1-3,17H,4-5H2
InChIKeyURXWIUZKULOPRH-UHFFFAOYSA-N
XLogP3.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.65
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 81492751
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 78914813
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63094288
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65286120
6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 63093946
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524709
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63092250
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845084

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (CID 79258933) is N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is Fc1ccc(-c2noc(CNCC(F)(F)F)n2)cc1Cl.
What is the InChIKey of N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is URXWIUZKULOPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4N3O/c12-7-3-6(1-2-8(7)13)10-18-9(20-19-10)4-17-5-11(14,15)16/h1-3,17H,4-5H2.
What are the key properties of N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 309.65 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 79258933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).