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

C18H15F3N2O4 — CID 91676822

IUPACN-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCOc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)ccc3o2)cc1OC
InChIInChI=1S/C18H15F3N2O4/c1-23(17(24)18(19,20)21)11-5-7-13-12(9-11)22-16(27-13)10-4-6-14(25-2)15(8-10)26-3/h4-9H,1-3H3
InChIKeyWPCMUVAMAHKRLV-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.04
Rot. Bonds4

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

N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 91676822) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID91676822
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCOc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)ccc3o2)cc1OC
InChIInChI=1S/C18H15F3N2O4/c1-23(17(24)18(19,20)21)11-5-7-13-12(9-11)22-16(27-13)10-4-6-14(25-2)15(8-10)26-3/h4-9H,1-3H3
InChIKeyWPCMUVAMAHKRLV-UHFFFAOYSA-N
XLogP4.04
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-Dimethoxyphenyl)-5-nitro-1,3-benzoxazole
CID 888274
2-(3,4-Dimethoxyphenyl)benzoxazole
CID 2848160
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-phenylmethoxybenzamide
CID 4282462
2-(4-Methoxyphenyl)benzo[d]oxazole
CID 483837
3,4,5-triethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1497034
Stk016061
CID 1084687
3,4-dimethoxy-N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]benzamide
CID 1123579
4-methoxy-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3511724
4-ethoxy-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4587996
N-(2-phenyl-1,3-benzoxazol-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 141488087
(E)-2-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512166
(Z)-2-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369022

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide (CID 91676822) is N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide is COc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)ccc3o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is WPCMUVAMAHKRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-23(17(24)18(19,20)21)11-5-7-13-12(9-11)22-16(27-13)10-4-6-14(25-2)15(8-10)26-3/h4-9H,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 380.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 91676822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).