3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone

C21H20F3NO3 — CID 166272779

IUPAC3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone
SMILESCC1(C)CN(C(=O)C2COc3ccccc3C2)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C21H20F3NO3/c1-20(2)12-25(16-10-15(21(22,23)24)7-8-18(16)28-20)19(26)14-9-13-5-3-4-6-17(13)27-11-14/h3-8,10,14H,9,11-12H2,1-2H3
InChIKeyMRPFJIFTBPRRKW-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.46
Rot. Bonds1

About 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone

3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone (PubChem CID 166272779) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone
PubChem CID166272779
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone
SMILESCC1(C)CN(C(=O)C2COc3ccccc3C2)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C21H20F3NO3/c1-20(2)12-25(16-10-15(21(22,23)24)7-8-18(16)28-20)19(26)14-9-13-5-3-4-6-17(13)27-11-14/h3-8,10,14H,9,11-12H2,1-2H3
InChIKeyMRPFJIFTBPRRKW-UHFFFAOYSA-N
XLogP4.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1H-inden-2-yl-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 166228873
N-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]propanamide
CID 19917413
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone
CID 167790059
3,4-dihydro-2H-chromen-3-yl-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874781
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441675
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
3,4-dihydro-2H-chromen-3-yl-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 18153292
[3-(cyclopropylmethyl)cyclobutyl]-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methanone
CID 166350559
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone
CID 128861364
(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951813
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone (CID 166272779) is 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone is CC1(C)CN(C(=O)C2COc3ccccc3C2)c2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone?
The InChIKey is MRPFJIFTBPRRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-20(2)12-25(16-10-15(21(22,23)24)7-8-18(16)28-20)19(26)14-9-13-5-3-4-6-17(13)27-11-14/h3-8,10,14H,9,11-12H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone?
3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone has a molecular weight of 391.39 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 166272779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).