1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one

C14H19ClO — CID 153145267

IUPAC1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
SMILES[2H]C(C)(CC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClO/c1-10(9-14(2,3)4)13(16)11-6-5-7-12(15)8-11/h5-8,10H,9H2,1-4H3/i10D
InChIKeyVZKMCHVXXYWDCW-MMIHMFRQSA-N
MW239.76 g/mol
LogP4.59
Rot. Bonds3

About 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one

1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one (PubChem CID 153145267) has the molecular formula C14H19ClO and a molecular weight of 239.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
PubChem CID153145267
Molecular FormulaC14H19ClO
Molecular Weight239.76 g/mol
Exact Mass239.12
IUPAC Name1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
SMILES[2H]C(C)(CC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClO/c1-10(9-14(2,3)4)13(16)11-6-5-7-12(15)8-11/h5-8,10H,9H2,1-4H3/i10D
InChIKeyVZKMCHVXXYWDCW-MMIHMFRQSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.76
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145268
(2S)-1-(3-chlorophenyl)-2,5,5,5-tetradeuterio-2,4-dimethyl-4-(trideuteriomethyl)pentan-1-one;(2R)-1-(3-chlorophenyl)-2,5,5,5-tetradeuterio-2,4-dimethyl-4-(trideuteriomethyl)pentan-1-one;(2R)-1-(3-chlorophenyl)-2,5,5,5-tetradeuterio-2-methyl-4,4-bis(trideuteriomethyl)pentan-1-one;(2S)-1-(3-chlorophenyl)-2,5,5,5-tetradeuterio-2-methyl-4,4-bis(trideuteriomethyl)pentan-1-one;(2R)-1-(3-chlorophenyl)-2,5,5,5-tetradeuterio-2,4,4-trimethylpentan-1-one;(2S)-1-(3-chlorophenyl)-2,5,5,5-tetradeuterio-2,4,4-trimethylpentan-1-one;(2S)-1-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one;(2R)-1-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one;(2R)-1-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2,5,5,5-tetradeuterio-2-methyl-4,4-bis(trideuteriomethyl)pentan-1-one;(2S)-1-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2,5,5,5-tetradeuterio-2-methyl-4,4-bis(trideuteriomethyl)pentan-1-one
CID 158396106
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
CID 87798938
CID 87798938
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
(2R)-2-[tert-butyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 102183228
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
2-(tert-butylamino)-1-(3-chlorophenyl)-4-methylpentan-1-one
CID 44542657
1-(3-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one (CID 153145267) is 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one is [2H]C(C)(CC(C)(C)C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one?
The InChIKey is VZKMCHVXXYWDCW-MMIHMFRQSA-N. The full InChI is InChI=1S/C14H19ClO/c1-10(9-14(2,3)4)13(16)11-6-5-7-12(15)8-11/h5-8,10H,9H2,1-4H3/i10D.
What are the key properties of 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one?
1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one has a molecular weight of 239.76 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one is sourced from PubChem (CID 153145267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).