N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide

C20H19F3N2O2 — CID 91676571

IUPACN-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C20H19F3N2O2/c1-19(2,3)13-7-5-12(6-8-13)17-24-15-11-14(9-10-16(15)27-17)25(4)18(26)20(21,22)23/h5-11H,1-4H3
InChIKeyHUTMRALLZHPSMX-UHFFFAOYSA-N
MW376.38 g/mol
LogP5.32
Rot. Bonds2

About N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide

N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 91676571) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID91676571
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC NameN-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C20H19F3N2O2/c1-19(2,3)13-7-5-12(6-8-13)17-24-15-11-14(9-10-16(15)27-17)25(4)18(26)20(21,22)23/h5-11H,1-4H3
InChIKeyHUTMRALLZHPSMX-UHFFFAOYSA-N
XLogP5.32
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.38
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676822
4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 67333199
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 17101697
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17172258
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 15994544
N-ethyl-N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25310917
5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 1016768
N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 42384410
N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 26405398
N-ethyl-2,2,2-trifluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 91677723
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide (CID 91676571) is N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is HUTMRALLZHPSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-19(2,3)13-7-5-12(6-8-13)17-24-15-11-14(9-10-16(15)27-17)25(4)18(26)20(21,22)23/h5-11H,1-4H3.
What are the key properties of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 376.38 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 91676571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).