N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine

C14H16F3N3O — CID 117210109

IUPACN'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine
SMILESNCCCNc1cnoc1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)11-5-2-1-4-10(11)8-13-12(9-20-21-13)19-7-3-6-18/h1-2,4-5,9,19H,3,6-8,18H2
InChIKeyCDAXGJHEXUBQDT-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.04
Rot. Bonds6

About N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine

N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine (PubChem CID 117210109) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine
PubChem CID117210109
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine
SMILESNCCCNc1cnoc1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)11-5-2-1-4-10(11)8-13-12(9-20-21-13)19-7-3-6-18/h1-2,4-5,9,19H,3,6-8,18H2
InChIKeyCDAXGJHEXUBQDT-UHFFFAOYSA-N
XLogP3.04
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-tert-butyl-1,2-oxazol-4-yl)propane-1,3-diamine
CID 117209991
[5-[(2-fluorophenyl)methyl]-1,2-oxazol-4-yl]methanamine
CID 112709102
2-[2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanamine
CID 115061168
N'-[5-[(3-methoxyphenyl)methyl]-1,2-oxazol-4-yl]ethane-1,2-diamine
CID 117210053
1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride
CID 154905922
N-(5-methylhexyl)-2-(trifluoromethyl)aniline
CID 115326059
N-(5-chloropentyl)-2-(trifluoromethyl)aniline
CID 107320506
N-(6-chlorohexyl)-2-(trifluoromethyl)aniline
CID 107846141
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline
CID 62312763
5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568579
2-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]ethanamine
CID 115083960
2-[2-(2-aminoethoxy)ethoxy]ethanamine;[2-(trifluoromethyl)phenyl]methanamine
CID 70118459

Frequently Asked Questions

What is the IUPAC name of N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine (CID 117210109) is N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine is NCCCNc1cnoc1Cc1ccccc1C(F)(F)F.
What is the InChIKey of N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine?
The InChIKey is CDAXGJHEXUBQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)11-5-2-1-4-10(11)8-13-12(9-20-21-13)19-7-3-6-18/h1-2,4-5,9,19H,3,6-8,18H2.
What are the key properties of N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine?
N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine has a molecular weight of 299.30 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine is sourced from PubChem (CID 117210109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).