2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline

C10H6F5N3O — CID 107914791

IUPAC2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2c(F)c(F)c(F)c(F)c2F)o1
InChIInChI=1S/C10H6F5N3O/c1-3-17-18-4(19-3)2-16-10-8(14)6(12)5(11)7(13)9(10)15/h16H,2H2,1H3
InChIKeyMEKKSGNUIPAIMO-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.69
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline

2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 107914791) has the molecular formula C10H6F5N3O and a molecular weight of 279.17 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID107914791
Molecular FormulaC10H6F5N3O
Molecular Weight279.17 g/mol
Exact Mass279.04
IUPAC Name2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2c(F)c(F)c(F)c(F)c2F)o1
InChIInChI=1S/C10H6F5N3O/c1-3-17-18-4(19-3)2-16-10-8(14)6(12)5(11)7(13)9(10)15/h16H,2H2,1H3
InChIKeyMEKKSGNUIPAIMO-UHFFFAOYSA-N
XLogP2.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 110651655
3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015357
3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914951
2,6-dibromo-4-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114209069
2,4-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 110651633
4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 107914458
4-bromo-2,5-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015399
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 25218857
ethane;N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 143900206
4-chloro-3-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914486
2-bromo-5-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914961
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-methylsulfanylaniline
CID 103604907

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 107914791) is 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Cc1nnc(CNc2c(F)c(F)c(F)c(F)c2F)o1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is MEKKSGNUIPAIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5N3O/c1-3-17-18-4(19-3)2-16-10-8(14)6(12)5(11)7(13)9(10)15/h16H,2H2,1H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 279.17 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 107914791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).