acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole

C16H20F3NO5 — CID 90984715

IUPACacetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole
SMILESCC(=O)O.CC(=O)OC(C)=O.CC1Cc2c(cccc2C(F)(F)F)N1
InChIInChI=1S/C10H10F3N.C4H6O3.C2H4O2/c1-6-5-7-8(10(11,12)13)3-2-4-9(7)14-6;1-3(5)7-4(2)6;1-2(3)4/h2-4,6,14H,5H2,1H3;1-2H3;1H3,(H,3,4)
InChIKeyLTOXMJKCUQNKBM-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.25
Rot. Bonds

About acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole

acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole (PubChem CID 90984715) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Nameacetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole
PubChem CID90984715
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Nameacetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole
SMILESCC(=O)O.CC(=O)OC(C)=O.CC1Cc2c(cccc2C(F)(F)F)N1
InChIInChI=1S/C10H10F3N.C4H6O3.C2H4O2/c1-6-5-7-8(10(11,12)13)3-2-4-9(7)14-6;1-3(5)7-4(2)6;1-2(3)4/h2-4,6,14H,5H2,1H3;1-2H3;1H3,(H,3,4)
InChIKeyLTOXMJKCUQNKBM-UHFFFAOYSA-N
XLogP3.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 117198099
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
4-fluoro-2-methyl-2,3-dihydro-1H-indole
CID 57388225
4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 84786777
5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 22639040
(2S)-4-chloro-2-methyl-2,3-dihydro-1H-indole
CID 129375705
2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid
CID 117193277
1-amino-4-(trifluoromethyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 115045511
methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 11047478
2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
CID 117198055
4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15167078
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole?
The IUPAC name of acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole (CID 90984715) is acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole.
What is the SMILES notation for acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole?
The canonical SMILES for acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole is CC(=O)O.CC(=O)OC(C)=O.CC1Cc2c(cccc2C(F)(F)F)N1.
What is the InChIKey of acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole?
The InChIKey is LTOXMJKCUQNKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N.C4H6O3.C2H4O2/c1-6-5-7-8(10(11,12)13)3-2-4-9(7)14-6;1-3(5)7-4(2)6;1-2(3)4/h2-4,6,14H,5H2,1H3;1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole?
acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole has a molecular weight of 363.33 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole is sourced from PubChem (CID 90984715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).