3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one

C24H25F6NO4 — CID 24767885

IUPAC3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one
SMILESCC(C)(C)C(=O)CC1COc2c(-c3cccc(OC(F)(F)F)c3)cccc2N1CC(O)C(F)(F)F
InChIInChI=1S/C24H25F6NO4/c1-22(2,3)19(32)11-15-13-34-21-17(14-6-4-7-16(10-14)35-24(28,29)30)8-5-9-18(21)31(15)12-20(33)23(25,26)27/h4-10,15,20,33H,11-13H2,1-3H3
InChIKeySWUSCKVVBQAPFY-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.75
Rot. Bonds6

About 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one

3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one (PubChem CID 24767885) has the molecular formula C24H25F6NO4 and a molecular weight of 505.46 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one
PubChem CID24767885
Molecular FormulaC24H25F6NO4
Molecular Weight505.46 g/mol
Exact Mass505.17
IUPAC Name3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one
SMILESCC(C)(C)C(=O)CC1COc2c(-c3cccc(OC(F)(F)F)c3)cccc2N1CC(O)C(F)(F)F
InChIInChI=1S/C24H25F6NO4/c1-22(2,3)19(32)11-15-13-34-21-17(14-6-4-7-16(10-14)35-24(28,29)30)8-5-9-18(21)31(15)12-20(33)23(25,26)27/h4-10,15,20,33H,11-13H2,1-3H3
InChIKeySWUSCKVVBQAPFY-UHFFFAOYSA-N
XLogP5.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one 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)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 24767861
2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)
CID 159017478
(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 143581539
(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 89319584
trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 143581538
1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 143581615
ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 158721284
(2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 88896133
(2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol
CID 89319502
N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide
CID 24767850
4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
CID 24767846
1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24774927

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one (CID 24767885) is 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one is CC(C)(C)C(=O)CC1COc2c(-c3cccc(OC(F)(F)F)c3)cccc2N1CC(O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one?
The InChIKey is SWUSCKVVBQAPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO4/c1-22(2,3)19(32)11-15-13-34-21-17(14-6-4-7-16(10-14)35-24(28,29)30)8-5-9-18(21)31(15)12-20(33)23(25,26)27/h4-10,15,20,33H,11-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one?
3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one has a molecular weight of 505.46 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one is sourced from PubChem (CID 24767885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).