1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one

C20H22ClF3O — CID 159207644

IUPAC1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one
SMILESCc1ccc(Cl)cc1C(=O)CCC12CC3(F)CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C20H22ClF3O/c1-13-2-3-14(21)6-15(13)16(25)4-5-17-7-18(22)10-19(23,8-17)12-20(24,9-17)11-18/h2-3,6H,4-5,7-12H2,1H3
InChIKeyDKDPYFGOTFOMCT-UHFFFAOYSA-N
MW370.84 g/mol
LogP6.10
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one

1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one (PubChem CID 159207644) has the molecular formula C20H22ClF3O and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one
PubChem CID159207644
Molecular FormulaC20H22ClF3O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one
SMILESCc1ccc(Cl)cc1C(=O)CCC12CC3(F)CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C20H22ClF3O/c1-13-2-3-14(21)6-15(13)16(25)4-5-17-7-18(22)10-19(23,8-17)12-20(24,9-17)11-18/h2-3,6H,4-5,7-12H2,1H3
InChIKeyDKDPYFGOTFOMCT-UHFFFAOYSA-N
XLogP6.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969589
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CID 114969894
1-(5-chloro-2-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
CID 114973852
1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
CID 114964909
N-[1-(bromomethyl)cyclopentyl]-5-chloro-2-methylbenzamide
CID 82890509
2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004335
1-(5-chloro-2-methylphenyl)-2-(2,6-dichlorophenyl)ethanone
CID 114966275
N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide
CID 82891279
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanone
CID 107890538
1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
CID 169225432
2-(2-chloro-6-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanone
CID 82883461
2-azido-1-(5-chloro-2-methylphenyl)ethanone
CID 98883096

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one (CID 159207644) is 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one is Cc1ccc(Cl)cc1C(=O)CCC12CC3(F)CC(F)(CC(F)(C3)C1)C2.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one?
The InChIKey is DKDPYFGOTFOMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3O/c1-13-2-3-14(21)6-15(13)16(25)4-5-17-7-18(22)10-19(23,8-17)12-20(24,9-17)11-18/h2-3,6H,4-5,7-12H2,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one?
1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one has a molecular weight of 370.84 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one is sourced from PubChem (CID 159207644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).