N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine

C9H13F3N2O — CID 63226435

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nc(CNCCC(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2O/c1-6-7(2)15-8(14-6)5-13-4-3-9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyLUFNSHCGINLGCJ-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.33
Rot. Bonds4

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 63226435) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID63226435
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nc(CNCCC(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2O/c1-6-7(2)15-8(14-6)5-13-4-3-9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyLUFNSHCGINLGCJ-UHFFFAOYSA-N
XLogP2.33
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 63226435) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is Cc1nc(CNCCC(F)(F)F)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is LUFNSHCGINLGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6-7(2)15-8(14-6)5-13-4-3-9(10,11)12/h13H,3-5H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 63226435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).