N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine

C21H23F3N2O3 — CID 71021586

IUPACN-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
SMILESCC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)OCC(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-15(28-14-21(22,23)24)13-16-7-9-17(10-8-16)27-12-11-26(2)20-25-18-5-3-4-6-19(18)29-20/h3-10,15H,11-14H2,1-2H3
InChIKeyLLLYQFMUPRXYQX-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.85
Rot. Bonds9

About N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine

N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 71021586) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
PubChem CID71021586
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC NameN-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
SMILESCC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)OCC(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-15(28-14-21(22,23)24)13-16-7-9-17(10-8-16)27-12-11-26(2)20-25-18-5-3-4-6-19(18)29-20/h3-10,15H,11-14H2,1-2H3
InChIKeyLLLYQFMUPRXYQX-UHFFFAOYSA-N
XLogP4.85
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 11146106
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209
methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
CID 23362230
2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
CID 23362217
diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
CID 10049617
2-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxyacetic acid
CID 11675095
3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane
CID 142134673
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
CID 57111554
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate
CID 70227478
3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid
CID 67842008
2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid
CID 72975980

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine (CID 71021586) is N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine is CC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)OCC(F)(F)F.
What is the InChIKey of N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is LLLYQFMUPRXYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-15(28-14-21(22,23)24)13-16-7-9-17(10-8-16)27-12-11-26(2)20-25-18-5-3-4-6-19(18)29-20/h3-10,15H,11-14H2,1-2H3.
What are the key properties of N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine?
N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 408.42 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 71021586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).