N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine

C11H11F2N3OS — CID 84599321

IUPACN-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
SMILESCc1nnc(NCc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C11H11F2N3OS/c1-7-15-16-11(17-7)14-6-8-2-4-9(5-3-8)18-10(12)13/h2-5,10H,6H2,1H3,(H,14,16)
InChIKeyBCMRWQUYEKZFPK-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.30
Rot. Bonds5

About N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine

N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 84599321) has the molecular formula C11H11F2N3OS and a molecular weight of 271.29 g/mol. Its IUPAC name is N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
PubChem CID84599321
Molecular FormulaC11H11F2N3OS
Molecular Weight271.29 g/mol
Exact Mass271.06
IUPAC NameN-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
SMILESCc1nnc(NCc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C11H11F2N3OS/c1-7-15-16-11(17-7)14-6-8-2-4-9(5-3-8)18-10(12)13/h2-5,10H,6H2,1H3,(H,14,16)
InChIKeyBCMRWQUYEKZFPK-UHFFFAOYSA-N
XLogP3.30
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 118740620
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 141195043
N-[[2-fluoro-3-propylsulfinyl-4-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 156331487
N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide
CID 164839529
N-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide
CID 164839640
1-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 47753024
1-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 55240205
1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 63809488
N-[(4-fluorophenyl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
CID 75445989
5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 75483600
N-[(3,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine
CID 75483602
N-[(2,6-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine
CID 75498245

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine (CID 84599321) is N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine is Cc1nnc(NCc2ccc(SC(F)F)cc2)o1.
What is the InChIKey of N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is BCMRWQUYEKZFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3OS/c1-7-15-16-11(17-7)14-6-8-2-4-9(5-3-8)18-10(12)13/h2-5,10H,6H2,1H3,(H,14,16).
What are the key properties of N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?
N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 271.29 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 84599321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).