1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone

C20H21FO — CID 147747771

IUPAC1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1CC(=O)[C@H]1[C@H](c2ccccc2)C1(C)C
InChIInChI=1S/C20H21FO/c1-13-9-10-16(21)11-15(13)12-17(22)19-18(20(19,2)3)14-7-5-4-6-8-14/h4-11,18-19H,12H2,1-3H3/t18-,19-/m0/s1
InChIKeyHBPLRBAKGXEKQK-OALUTQOASA-N
MW296.39 g/mol
LogP4.69
Rot. Bonds4

About 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone

1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone (PubChem CID 147747771) has the molecular formula C20H21FO and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone
PubChem CID147747771
Molecular FormulaC20H21FO
Molecular Weight296.39 g/mol
Exact Mass296.16
IUPAC Name1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1CC(=O)[C@H]1[C@H](c2ccccc2)C1(C)C
InChIInChI=1S/C20H21FO/c1-13-9-10-16(21)11-15(13)12-17(22)19-18(20(19,2)3)14-7-5-4-6-8-14/h4-11,18-19H,12H2,1-3H3/t18-,19-/m0/s1
InChIKeyHBPLRBAKGXEKQK-OALUTQOASA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,3R)-N-(5-fluoro-2-methylphenyl)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide
CID 118160732
4-[(1R,3R)-3-[2-(4,5-difluoro-2-methylphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 146919016
1-(4,4-difluorocyclohexyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376737
trans-(1R,3R)-N-(4,5-difluoro-2-methylphenyl)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide
CID 118160761
2-(5-fluoro-2-methylphenyl)-1-(2-fluorophenyl)ethanone
CID 105373215
1-(5-fluoro-2-methylphenyl)-3-pyridin-2-ylpropan-2-one
CID 105373164
1-[(5-fluoro-2-methylphenyl)methyl]-2-phenylhydrazine
CID 169384413
2-(5-fluoro-2-methylphenyl)-1-(thiolan-2-yl)ethanone
CID 105373334
1-(2,6-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105373192
1-(5-fluoro-2-methylphenyl)but-3-en-2-one
CID 103453632
2-(5-fluoro-2-methylphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 105373360
1-(4-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373147

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone (CID 147747771) is 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone is Cc1ccc(F)cc1CC(=O)[C@H]1[C@H](c2ccccc2)C1(C)C.
What is the InChIKey of 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone?
The InChIKey is HBPLRBAKGXEKQK-OALUTQOASA-N. The full InChI is InChI=1S/C20H21FO/c1-13-9-10-16(21)11-15(13)12-17(22)19-18(20(19,2)3)14-7-5-4-6-8-14/h4-11,18-19H,12H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone?
1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone has a molecular weight of 296.39 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-2,2-dimethyl-3-phenylcyclopropyl]-2-(5-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 147747771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).