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

C12H13F2N3O — CID 71850884

IUPAC2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCC(C)c1nnc(CNc2cc(F)ccc2F)o1
InChIInChI=1S/C12H13F2N3O/c1-7(2)12-17-16-11(18-12)6-15-10-5-8(13)3-4-9(10)14/h3-5,7,15H,6H2,1-2H3
InChIKeyKRSPPGAICWOKFA-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.08
Rot. Bonds4

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

2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 71850884) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID71850884
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCC(C)c1nnc(CNc2cc(F)ccc2F)o1
InChIInChI=1S/C12H13F2N3O/c1-7(2)12-17-16-11(18-12)6-15-10-5-8(13)3-4-9(10)14/h3-5,7,15H,6H2,1-2H3
InChIKeyKRSPPGAICWOKFA-UHFFFAOYSA-N
XLogP3.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(5-{[(4-fluorophenyl)amino]methyl}-1,3,4-oxadiazol-2-ylthio)acetate
CID 652020
{5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 651625
({5-[(4-Fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetonitrile
CID 9549690
N,N-Diethyl-2-{5-[(4-fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 1155314
N1-(3-fluoro-4-methylphenyl)-N2-((5-methyl-1,3,4-oxadiazol-2-yl)methyl)oxalamide
CID 45584853
N-(2-fluorophenyl)-2-(4-(5-isopropyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl)acetamide
CID 49669473
N-[4-(acetylamino)benzyl]-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetamide
CID 50978135
N-(3-methylphenyl)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
CID 72001430
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 75425397
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 84586997
N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 84589097
1-[[5-[(4-Fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1133984

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 71850884) is 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline is CC(C)c1nnc(CNc2cc(F)ccc2F)o1.
What is the InChIKey of 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is KRSPPGAICWOKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-7(2)12-17-16-11(18-12)6-15-10-5-8(13)3-4-9(10)14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline?
2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 253.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 71850884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).