(5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C15H19F3 — CID 170289723

IUPAC(5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)[C@@H]1CCCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H19F3/c1-10(2)13-6-4-3-5-11-9-12(15(16,17)18)7-8-14(11)13/h7-10,13H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyKMCXSCRYZAJFEA-ZDUSSCGKSA-N
MW256.31 g/mol
LogP5.17
Rot. Bonds1

About (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

(5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 170289723) has the molecular formula C15H19F3 and a molecular weight of 256.31 g/mol. Its IUPAC name is (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name(5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID170289723
Molecular FormulaC15H19F3
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name(5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)[C@@H]1CCCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H19F3/c1-10(2)13-6-4-3-5-11-9-12(15(16,17)18)7-8-14(11)13/h7-10,13H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyKMCXSCRYZAJFEA-ZDUSSCGKSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.31
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 170289723) is (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC(C)[C@@H]1CCCCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is KMCXSCRYZAJFEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19F3/c1-10(2)13-6-4-3-5-11-9-12(15(16,17)18)7-8-14(11)13/h7-10,13H,3-6H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
(5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 256.31 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 170289723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).