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

C9H13F3N2O — CID 115513642

IUPAC4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine
SMILESCc1cc(CNCCCC(F)(F)F)no1
InChIInChI=1S/C9H13F3N2O/c1-7-5-8(14-15-7)6-13-4-2-3-9(10,11)12/h5,13H,2-4,6H2,1H3
InChIKeyCURIXNDHFXJPNP-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.42
Rot. Bonds5

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

4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine (PubChem CID 115513642) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine
PubChem CID115513642
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine
SMILESCc1cc(CNCCCC(F)(F)F)no1
InChIInChI=1S/C9H13F3N2O/c1-7-5-8(14-15-7)6-13-4-2-3-9(10,11)12/h5,13H,2-4,6H2,1H3
InChIKeyCURIXNDHFXJPNP-UHFFFAOYSA-N
XLogP2.42
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.42
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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Related Compounds

3-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propan-1-amine
CID 81106816
N-[(5-methyl-1,2-oxazol-3-yl)methyl]heptan-1-amine
CID 60691345
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60702122
2-[2-(2-butoxyethoxy)ethoxy]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]ethanamine
CID 104562071
4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
CID 115513579
4,4,4-trifluoro-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine
CID 102880995
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propan-1-amine
CID 60686114
(5-methyl-1,2-oxazol-3-yl)methylhydrazine
CID 66157923
1-(5-tert-butylthiophen-2-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 81498798
4,4-dimethyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]pentanenitrile
CID 115652749
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553621
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine (CID 115513642) is 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine is Cc1cc(CNCCCC(F)(F)F)no1.
What is the InChIKey of 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine?
The InChIKey is CURIXNDHFXJPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-7-5-8(14-15-7)6-13-4-2-3-9(10,11)12/h5,13H,2-4,6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 115513642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).