N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide

C14H17F3N2O2 — CID 19917413

IUPACN-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide
SMILESCCC(=O)NN1CC(C)(C)Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H17F3N2O2/c1-4-12(20)18-19-8-13(2,3)21-11-6-5-9(7-10(11)19)14(15,16)17/h5-7H,4,8H2,1-3H3,(H,18,20)
InChIKeyRMIJCONOOIMJFO-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.12
Rot. Bonds2

About N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide

N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide (PubChem CID 19917413) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide
PubChem CID19917413
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC NameN-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide
SMILESCCC(=O)NN1CC(C)(C)Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H17F3N2O2/c1-4-12(20)18-19-8-13(2,3)21-11-6-5-9(7-10(11)19)14(15,16)17/h5-7H,4,8H2,1-3H3,(H,18,20)
InChIKeyRMIJCONOOIMJFO-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone
CID 166272779
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid
CID 82142614
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340649
N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
CID 118325028
2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142726
N-[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
CID 59941103
N-[[2-(4-ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 140597161
2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82142563
[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate
CID 68703865
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 97226753

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide (CID 19917413) is N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide is CCC(=O)NN1CC(C)(C)Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is RMIJCONOOIMJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-4-12(20)18-19-8-13(2,3)21-11-6-5-9(7-10(11)19)14(15,16)17/h5-7H,4,8H2,1-3H3,(H,18,20).
What are the key properties of N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide?
N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 302.30 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 19917413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).