1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

C17H21ClO — CID 11448792

IUPAC1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@H]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClO/c1-17(2)13-6-3-12(9-13)15(17)10-16(19)11-4-7-14(18)8-5-11/h4-5,7-8,12-13,15H,3,6,9-10H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyUKPSMZMFPRCAEX-IPYPFGDCSA-N
MW276.81 g/mol
LogP4.99
Rot. Bonds3

About 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 11448792) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID11448792
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@H]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClO/c1-17(2)13-6-3-12(9-13)15(17)10-16(19)11-4-7-14(18)8-5-11/h4-5,7-8,12-13,15H,3,6,9-10H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyUKPSMZMFPRCAEX-IPYPFGDCSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 11448792) is 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is CC1(C)[C@H]2CC[C@H](C2)[C@@H]1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is UKPSMZMFPRCAEX-IPYPFGDCSA-N. The full InChI is InChI=1S/C17H21ClO/c1-17(2)13-6-3-12(9-13)15(17)10-16(19)11-4-7-14(18)8-5-11/h4-5,7-8,12-13,15H,3,6,9-10H2,1-2H3/t12-,13+,15+/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 276.81 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 11448792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).