1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one

C17H18F3NO2 — CID 14755386

IUPAC1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one
SMILESCC1(C)C=C(N2CCCCC2=O)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C17H18F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-7-6-11(17(18,19)20)9-14(12)23-16/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyTXUBIHLQQVSERQ-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.23
Rot. Bonds1

About 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one

1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one (PubChem CID 14755386) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one
PubChem CID14755386
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one
SMILESCC1(C)C=C(N2CCCCC2=O)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C17H18F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-7-6-11(17(18,19)20)9-14(12)23-16/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyTXUBIHLQQVSERQ-UHFFFAOYSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2,2-Dimethyl-6-(trifluoromethyl)chromen-4-yl]pyridin-2-one
CID 11723571
1-[[(3S)-3,4-Dihydro-7-trifluoromethyl-3beta-hydroxy-2,2-dimethyl-2H-1-benzopyran]-4alpha-yl]piperidin-2-one
CID 14755376
US11440884, Example 70
CID 137520717
1-[2,2-Dimethyl-6-(trifluoromethyl)chromen-4-yl]piperidin-2-one
CID 44333709
2,2-Dimethyl-4-(2-oxopiperidin-1-yl)-2H-1-benzopyran-6-carbonitrile
CID 13704356
1-(7-Trifluoromethyl-2,2-dimethyl-2H-1-benzopyran-4-yl)pyrrolidin-2-one
CID 14755385
1-(6-Methoxy-2,2-dimethylchromen-4-yl)pyridin-2-one
CID 10356458
2(1H)-Pyridinone, 1-(2,2-dimethyl-2H-1-benzopyran-4-yl)-
CID 10538818
6-pentafluoroethyl-2,2-bisfluoromethyl-4-(2-oxo-1-piperidinyl)-2H-1-benzopyran
CID 15841008
2,2-Bis(fluoromethyl)-4-(2-oxopiperidin-1-yl)chromene-6-carbonitrile
CID 15841010
N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-4-propyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464504
N-(3,6-dimethyl-9H-xanthen-9-yl)-4-ethyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464661

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one (CID 14755386) is 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one is CC1(C)C=C(N2CCCCC2=O)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one?
The InChIKey is TXUBIHLQQVSERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-7-6-11(17(18,19)20)9-14(12)23-16/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one?
1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one has a molecular weight of 325.33 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one is sourced from PubChem (CID 14755386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).