N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine

C17H15F4N3O2 — CID 118391548

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine
SMILESCOC(c1cc(N(C)Cc2ccc(F)cc2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C17H15F4N3O2/c1-24(9-10-3-5-12(18)6-4-10)14-8-11(16(25-2)17(19,20)21)7-13-15(14)23-26-22-13/h3-8,16H,9H2,1-2H3
InChIKeyBZZNMLZAOPPJJW-UHFFFAOYSA-N
MW369.32 g/mol
LogP4.25
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine

N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine (PubChem CID 118391548) has the molecular formula C17H15F4N3O2 and a molecular weight of 369.32 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine
PubChem CID118391548
Molecular FormulaC17H15F4N3O2
Molecular Weight369.32 g/mol
Exact Mass369.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine
SMILESCOC(c1cc(N(C)Cc2ccc(F)cc2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C17H15F4N3O2/c1-24(9-10-3-5-12(18)6-4-10)14-8-11(16(25-2)17(19,20)21)7-13-15(14)23-26-22-13/h3-8,16H,9H2,1-2H3
InChIKeyBZZNMLZAOPPJJW-UHFFFAOYSA-N
XLogP4.25
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine with MolForge

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Related Compounds

methyl 3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]prop-2-ynoate
CID 118391542
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
1-[3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 61412978
2-(1-aminoethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 61412975
(1S)-1-[5-fluoro-2-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 78939980
4-[(1R)-1-aminoethyl]-2-chloro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 63369536
1-[3-chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 62909049
(1R)-1-[3-chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 63371054
2-(chloromethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 63540837
4-ethoxy-5-fluoro-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 63592864
4-fluoro-N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 61413072
4-N-[(4-fluorophenyl)methyl]-4-N-methyl-1H-pyrazole-4,5-diamine
CID 82236296

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine (CID 118391548) is N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine is COC(c1cc(N(C)Cc2ccc(F)cc2)c2nonc2c1)C(F)(F)F.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine?
The InChIKey is BZZNMLZAOPPJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O2/c1-24(9-10-3-5-12(18)6-4-10)14-8-11(16(25-2)17(19,20)21)7-13-15(14)23-26-22-13/h3-8,16H,9H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine?
N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine has a molecular weight of 369.32 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-6-(2,2,2-trifluoro-1-methoxyethyl)-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 118391548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).