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

C10H8Cl2FN3O — CID 107914951

IUPAC3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2cc(Cl)c(F)c(Cl)c2)o1
InChIInChI=1S/C10H8Cl2FN3O/c1-5-15-16-9(17-5)4-14-6-2-7(11)10(13)8(12)3-6/h2-3,14H,4H2,1H3
InChIKeyDSIIDFQWXZZLBA-UHFFFAOYSA-N
MW276.10 g/mol
LogP3.44
Rot. Bonds3

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

3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 107914951) has the molecular formula C10H8Cl2FN3O and a molecular weight of 276.10 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID107914951
Molecular FormulaC10H8Cl2FN3O
Molecular Weight276.10 g/mol
Exact Mass275.00
IUPAC Name3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2cc(Cl)c(F)c(Cl)c2)o1
InChIInChI=1S/C10H8Cl2FN3O/c1-5-15-16-9(17-5)4-14-6-2-7(11)10(13)8(12)3-6/h2-3,14H,4H2,1H3
InChIKeyDSIIDFQWXZZLBA-UHFFFAOYSA-N
XLogP3.44
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 53.44
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

3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015357
4-chloro-3-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914486
2-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 114015314
2,3,4,5,6-pentafluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914791
ethane;N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 143900206
4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 107914458
4-iodo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 103604764
2,6-dibromo-4-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114209069
2,6-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 110651655
N-(3,5-dichloro-4-fluorophenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107581548
3-bromo-5-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015385
2,4-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 110651633

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 107914951) is 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Cc1nnc(CNc2cc(Cl)c(F)c(Cl)c2)o1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is DSIIDFQWXZZLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2FN3O/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 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 276.10 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 107914951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).