(1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane

C18H23F3 — CID 163867702

IUPAC(1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane
SMILESC[C@@]12CC[C@]1(C)CC(Cc1ccccc1)(CC(F)(F)F)C2
InChIInChI=1S/C18H23F3/c1-15-8-9-16(15,2)12-17(11-15,13-18(19,20)21)10-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/t15-,16+,17?
InChIKeyPICDLFJOUOUANU-SJPCQFCGSA-N
MW296.38 g/mol
LogP5.77
Rot. Bonds3

About (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane

(1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane (PubChem CID 163867702) has the molecular formula C18H23F3 and a molecular weight of 296.38 g/mol. Its IUPAC name is (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane
PubChem CID163867702
Molecular FormulaC18H23F3
Molecular Weight296.38 g/mol
Exact Mass296.18
IUPAC Name(1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane
SMILESC[C@@]12CC[C@]1(C)CC(Cc1ccccc1)(CC(F)(F)F)C2
InChIInChI=1S/C18H23F3/c1-15-8-9-16(15,2)12-17(11-15,13-18(19,20)21)10-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/t15-,16+,17?
InChIKeyPICDLFJOUOUANU-SJPCQFCGSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane?
The IUPAC name of (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane (CID 163867702) is (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane.
What is the SMILES notation for (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane?
The canonical SMILES for (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane is C[C@@]12CC[C@]1(C)CC(Cc1ccccc1)(CC(F)(F)F)C2.
What is the InChIKey of (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane?
The InChIKey is PICDLFJOUOUANU-SJPCQFCGSA-N. The full InChI is InChI=1S/C18H23F3/c1-15-8-9-16(15,2)12-17(11-15,13-18(19,20)21)10-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/t15-,16+,17?.
What are the key properties of (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane?
(1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane has a molecular weight of 296.38 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane is sourced from PubChem (CID 163867702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).