N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine

C13H16ClFN4O — CID 106968954

IUPACN-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)CNCc1nnc(Nc2cc(Cl)ccc2F)o1
InChIInChI=1S/C13H16ClFN4O/c1-8(2)6-16-7-12-18-19-13(20-12)17-11-5-9(14)3-4-10(11)15/h3-5,8,16H,6-7H2,1-2H3,(H,17,19)
InChIKeyCLCFWHUHQUXAFE-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.35
Rot. Bonds6

About N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine

N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106968954) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106968954
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC NameN-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)CNCc1nnc(Nc2cc(Cl)ccc2F)o1
InChIInChI=1S/C13H16ClFN4O/c1-8(2)6-16-7-12-18-19-13(20-12)17-11-5-9(14)3-4-10(11)15/h3-5,8,16H,6-7H2,1-2H3,(H,17,19)
InChIKeyCLCFWHUHQUXAFE-UHFFFAOYSA-N
XLogP3.35
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968952
5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106968953
N-(2,6-difluoro-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106963687
N-(2-chloro-5-methoxyphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106969893
N-(3-chloro-4-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966235
N-[2-(4-chlorophenyl)ethyl]-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970408
N-(3,4-dimethylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967271
5-[(2-methylpropylamino)methyl]-N-(2,4,6-trimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966187
N-[(2-fluorophenyl)methyl]-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968171
N-(2-fluoro-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968490
N-(2-chloro-5-fluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107532091
N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966586

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106968954) is N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine is CC(C)CNCc1nnc(Nc2cc(Cl)ccc2F)o1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is CLCFWHUHQUXAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-8(2)6-16-7-12-18-19-13(20-12)17-11-5-9(14)3-4-10(11)15/h3-5,8,16H,6-7H2,1-2H3,(H,17,19).
What are the key properties of N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 298.75 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106968954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).