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

C10H8F3N3O — CID 114015357

IUPAC3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C10H8F3N3O/c1-5-15-16-9(17-5)4-14-6-2-7(11)10(13)8(12)3-6/h2-3,14H,4H2,1H3
InChIKeyICPGBQZDTZSKHQ-UHFFFAOYSA-N
MW243.19 g/mol
LogP2.41
Rot. Bonds3

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

3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 114015357) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID114015357
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C10H8F3N3O/c1-5-15-16-9(17-5)4-14-6-2-7(11)10(13)8(12)3-6/h2-3,14H,4H2,1H3
InChIKeyICPGBQZDTZSKHQ-UHFFFAOYSA-N
XLogP2.41
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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
2-{5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-N,N-diisopropyl-acetamide
CID 1431905
({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-[4-(acetylamino)benzyl]-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetamide
CID 50978135
N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 84589097
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxo-3-phenylimidazolidin-1-yl)acetamide
CID 49707206
1-[[5-[(4-Fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1133984
3,4-difluoro-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 52874348
2-fluoro-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 52883454

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 114015357) is 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Cc1nnc(CNc2cc(F)c(F)c(F)c2)o1.
What is the InChIKey of 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is ICPGBQZDTZSKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c1-5-15-16-9(17-5)4-14-6-2-7(11)10(13)8(12)3-6/h2-3,14H,4H2,1H3.
What are the key properties of 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 243.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 114015357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).