N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine

C14H15F3N2OS — CID 102673193

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESCc1nc(CNCc2ccc(SC(F)(F)F)cc2)oc1C
InChIInChI=1S/C14H15F3N2OS/c1-9-10(2)20-13(19-9)8-18-7-11-3-5-12(6-4-11)21-14(15,16)17/h3-6,18H,7-8H2,1-2H3
InChIKeyAQNXJPAJRHHHBJ-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.19
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine (PubChem CID 102673193) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
PubChem CID102673193
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESCc1nc(CNCc2ccc(SC(F)(F)F)cc2)oc1C
InChIInChI=1S/C14H15F3N2OS/c1-9-10(2)20-13(19-9)8-18-7-11-3-5-12(6-4-11)21-14(15,16)17/h3-6,18H,7-8H2,1-2H3
InChIKeyAQNXJPAJRHHHBJ-UHFFFAOYSA-N
XLogP4.19
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 97335851
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide
CID 47359076
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-4-methylbenzenesulfonamide
CID 53597960
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 54881571
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 54881582
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 54881583
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 54882143
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 54882144
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-2-methylaniline
CID 54882156
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 54882158
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 54882168
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-2-methylaniline
CID 54882180

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine (CID 102673193) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine is Cc1nc(CNCc2ccc(SC(F)(F)F)cc2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The InChIKey is AQNXJPAJRHHHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-9-10(2)20-13(19-9)8-18-7-11-3-5-12(6-4-11)21-14(15,16)17/h3-6,18H,7-8H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine has a molecular weight of 316.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 102673193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).