3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline

C12H10F4N2O3 — CID 91496231

IUPAC3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCc2cnco2)cc1OC(F)F
InChIInChI=1S/C12H10F4N2O3/c13-11(14)20-9-2-1-7(3-10(9)21-12(15)16)18-5-8-4-17-6-19-8/h1-4,6,11-12,18H,5H2
InChIKeyYKSDNNXXMODBQM-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.49
Rot. Bonds7

About 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline

3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline (PubChem CID 91496231) has the molecular formula C12H10F4N2O3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline
PubChem CID91496231
Molecular FormulaC12H10F4N2O3
Molecular Weight306.21 g/mol
Exact Mass306.06
IUPAC Name3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCc2cnco2)cc1OC(F)F
InChIInChI=1S/C12H10F4N2O3/c13-11(14)20-9-2-1-7(3-10(9)21-12(15)16)18-5-8-4-17-6-19-8/h1-4,6,11-12,18H,5H2
InChIKeyYKSDNNXXMODBQM-UHFFFAOYSA-N
XLogP3.49
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethoxy)-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43731334
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 63420324
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 43731316
3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline
CID 62763227
4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-N-phenylaniline
CID 173089902
1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,4-dimethoxyphenyl)-1-(1,3-oxazol-5-ylmethyl)-2-(1,3-thiazol-5-ylmethyl)hydrazine
CID 91387047
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline
CID 102833403
3-(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109711
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(1,3-oxazol-5-yl)ethanamine
CID 138014546
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline?
The IUPAC name of 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline (CID 91496231) is 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline.
What is the SMILES notation for 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline?
The canonical SMILES for 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline is FC(F)Oc1ccc(NCc2cnco2)cc1OC(F)F.
What is the InChIKey of 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline?
The InChIKey is YKSDNNXXMODBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O3/c13-11(14)20-9-2-1-7(3-10(9)21-12(15)16)18-5-8-4-17-6-19-8/h1-4,6,11-12,18H,5H2.
What are the key properties of 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline?
3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline has a molecular weight of 306.21 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(difluoromethoxy)-N-(1,3-oxazol-5-ylmethyl)aniline is sourced from PubChem (CID 91496231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).