2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

C14H15F4N3O3 — CID 56801126

IUPAC2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCC(C)c1noc(CNc2ccc(OC(F)F)cc2OC(F)F)n1
InChIInChI=1S/C14H15F4N3O3/c1-7(2)12-20-11(24-21-12)6-19-9-4-3-8(22-13(15)16)5-10(9)23-14(17)18/h3-5,7,13-14,19H,6H2,1-2H3
InChIKeyBYUFAOFCIQAIQQ-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.01
Rot. Bonds8

About 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 56801126) has the molecular formula C14H15F4N3O3 and a molecular weight of 349.28 g/mol. Its IUPAC name is 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID56801126
Molecular FormulaC14H15F4N3O3
Molecular Weight349.28 g/mol
Exact Mass349.10
IUPAC Name2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCC(C)c1noc(CNc2ccc(OC(F)F)cc2OC(F)F)n1
InChIInChI=1S/C14H15F4N3O3/c1-7(2)12-20-11(24-21-12)6-19-9-4-3-8(22-13(15)16)5-10(9)23-14(17)18/h3-5,7,13-14,19H,6H2,1-2H3
InChIKeyBYUFAOFCIQAIQQ-UHFFFAOYSA-N
XLogP4.01
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile
CID 47077641
2,4-bis(difluoromethoxy)-N-[(2-fluorophenyl)methyl]aniline
CID 86947132
N-[2-fluoro-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]acetamide
CID 47063703
N-[4-(difluoromethoxy)phenyl]-2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 30703621
1-[3-(difluoromethoxy)phenyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 61014859
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methoxy-2-propan-2-yloxyaniline
CID 56782559
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519322
4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzamide
CID 30591348
2-(difluoromethoxy)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741993
1,1-dioxo-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophen-4-amine
CID 167755931
4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 34067149
N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 60720301

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 56801126) is 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is CC(C)c1noc(CNc2ccc(OC(F)F)cc2OC(F)F)n1.
What is the InChIKey of 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is BYUFAOFCIQAIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N3O3/c1-7(2)12-20-11(24-21-12)6-19-9-4-3-8(22-13(15)16)5-10(9)23-14(17)18/h3-5,7,13-14,19H,6H2,1-2H3.
What are the key properties of 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 349.28 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 56801126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).