N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine

C22H21F3N2O3 — CID 22414740

IUPACN-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine
SMILESCc1cc(OCc2coc(-c3ccccc3C(F)(F)F)n2)cc(C2CC2CNO)c1
InChIInChI=1S/C22H21F3N2O3/c1-13-6-14(19-9-15(19)10-26-28)8-17(7-13)29-11-16-12-30-21(27-16)18-4-2-3-5-20(18)22(23,24)25/h2-8,12,15,19,26,28H,9-11H2,1H3
InChIKeyZMARRXXMZYTQRQ-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.33
Rot. Bonds7

About N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine

N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine (PubChem CID 22414740) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine.

Molecular Properties

Compound NameN-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine
PubChem CID22414740
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine
SMILESCc1cc(OCc2coc(-c3ccccc3C(F)(F)F)n2)cc(C2CC2CNO)c1
InChIInChI=1S/C22H21F3N2O3/c1-13-6-14(19-9-15(19)10-26-28)8-17(7-13)29-11-16-12-30-21(27-16)18-4-2-3-5-20(18)22(23,24)25/h2-8,12,15,19,26,28H,9-11H2,1H3
InChIKeyZMARRXXMZYTQRQ-UHFFFAOYSA-N
XLogP5.33
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(trifluoromethyl)phenyl]-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]-1,3-oxazole
CID 158241679
N-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288378
1-methyl-2-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylamino]cyclopentan-1-ol
CID 166265535
[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 166323044
3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 54273330
2-(2-tert-butylphenyl)-4-[2-(4-methylphenoxy)ethyl]-1,3-oxazole
CID 18515879
1-[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethanone
CID 115084393
ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
CID 67744248
[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite
CID 69110834
[2-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methanol
CID 10763682
2-[ethyl-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]-1-phenylpropan-1-ol
CID 166372321
4-[(3,4-dimethylphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 112787327

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine?
The IUPAC name of N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine (CID 22414740) is N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine.
What is the SMILES notation for N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine?
The canonical SMILES for N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine is Cc1cc(OCc2coc(-c3ccccc3C(F)(F)F)n2)cc(C2CC2CNO)c1.
What is the InChIKey of N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine?
The InChIKey is ZMARRXXMZYTQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-13-6-14(19-9-15(19)10-26-28)8-17(7-13)29-11-16-12-30-21(27-16)18-4-2-3-5-20(18)22(23,24)25/h2-8,12,15,19,26,28H,9-11H2,1H3.
What are the key properties of N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine?
N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine has a molecular weight of 418.42 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methyl]hydroxylamine is sourced from PubChem (CID 22414740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).