N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine

C10H7F3N2O — CID 82680361

IUPACN-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine
SMILESFc1cc(CNc2ccon2)cc(F)c1F
InChIInChI=1S/C10H7F3N2O/c11-7-3-6(4-8(12)10(7)13)5-14-9-1-2-16-15-9/h1-4H,5H2,(H,14,15)
InChIKeyMKFQCITUSVBOCM-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.70
Rot. Bonds3

About N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine

N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine (PubChem CID 82680361) has the molecular formula C10H7F3N2O and a molecular weight of 228.17 g/mol. Its IUPAC name is N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine
PubChem CID82680361
Molecular FormulaC10H7F3N2O
Molecular Weight228.17 g/mol
Exact Mass228.05
IUPAC NameN-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine
SMILESFc1cc(CNc2ccon2)cc(F)c1F
InChIInChI=1S/C10H7F3N2O/c11-7-3-6(4-8(12)10(7)13)5-14-9-1-2-16-15-9/h1-4H,5H2,(H,14,15)
InChIKeyMKFQCITUSVBOCM-UHFFFAOYSA-N
XLogP2.70
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine?
The IUPAC name of N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine (CID 82680361) is N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine.
What is the SMILES notation for N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine?
The canonical SMILES for N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine is Fc1cc(CNc2ccon2)cc(F)c1F.
What is the InChIKey of N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine?
The InChIKey is MKFQCITUSVBOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O/c11-7-3-6(4-8(12)10(7)13)5-14-9-1-2-16-15-9/h1-4H,5H2,(H,14,15).
What are the key properties of N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine?
N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine has a molecular weight of 228.17 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 82680361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).