[3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine

C11H12F2N2O — CID 115529333

IUPAC[3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine
SMILESNCC1CC(c2cccc(C(F)F)c2)=NO1
InChIInChI=1S/C11H12F2N2O/c12-11(13)8-3-1-2-7(4-8)10-5-9(6-14)16-15-10/h1-4,9,11H,5-6,14H2
InChIKeyMOVZANPFEPCFKA-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.08
Rot. Bonds3

About [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine

[3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine (PubChem CID 115529333) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine
PubChem CID115529333
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name[3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine
SMILESNCC1CC(c2cccc(C(F)F)c2)=NO1
InChIInChI=1S/C11H12F2N2O/c12-11(13)8-3-1-2-7(4-8)10-5-9(6-14)16-15-10/h1-4,9,11H,5-6,14H2
InChIKeyMOVZANPFEPCFKA-UHFFFAOYSA-N
XLogP2.08
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine
CID 105456448
[3-(4-pyridin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 18698754
[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 102555158
3-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 71561964
[3-(6-methyl-3-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 104823799
(1S)-1-phenyl-2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanol
CID 11471142
3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 138691686
5-benzyl-3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544959
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
[2-[3-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]methanamine
CID 115528203
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331

Frequently Asked Questions

What is the IUPAC name of [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The IUPAC name of [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine (CID 115529333) is [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine.
What is the SMILES notation for [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The canonical SMILES for [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine is NCC1CC(c2cccc(C(F)F)c2)=NO1.
What is the InChIKey of [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The InChIKey is MOVZANPFEPCFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O/c12-11(13)8-3-1-2-7(4-8)10-5-9(6-14)16-15-10/h1-4,9,11H,5-6,14H2.
What are the key properties of [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
[3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine has a molecular weight of 226.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine is sourced from PubChem (CID 115529333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).