(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate

C21H27F3O2 — CID 45358851

IUPAC(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
SMILESCCCC1CCC2CC(OC(=O)c3ccc(C(F)(F)F)cc3)CCC2C1
InChIInChI=1S/C21H27F3O2/c1-2-3-14-4-5-17-13-19(11-8-16(17)12-14)26-20(25)15-6-9-18(10-7-15)21(22,23)24/h6-7,9-10,14,16-17,19H,2-5,8,11-13H2,1H3
InChIKeyNFRHVORIJAVSRA-UHFFFAOYSA-N
MW368.44 g/mol
LogP6.25
Rot. Bonds4

About (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate

(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate (PubChem CID 45358851) has the molecular formula C21H27F3O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
PubChem CID45358851
Molecular FormulaC21H27F3O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
SMILESCCCC1CCC2CC(OC(=O)c3ccc(C(F)(F)F)cc3)CCC2C1
InChIInChI=1S/C21H27F3O2/c1-2-3-14-4-5-17-13-19(11-8-16(17)12-14)26-20(25)15-6-9-18(10-7-15)21(22,23)24/h6-7,9-10,14,16-17,19H,2-5,8,11-13H2,1H3
InChIKeyNFRHVORIJAVSRA-UHFFFAOYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-hydroxybenzoate
CID 72942327
[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317887
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
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CID 599230
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(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
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[4-[1-(3-methylbutyl)silinan-4-yl]cyclohexyl] 4-(trifluoromethyl)benzoate
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[4-[(Z)-4-cyano-4-fluorobut-3-enyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 67590934
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Frequently Asked Questions

What is the IUPAC name of (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate (CID 45358851) is (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate is CCCC1CCC2CC(OC(=O)c3ccc(C(F)(F)F)cc3)CCC2C1.
What is the InChIKey of (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate?
The InChIKey is NFRHVORIJAVSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O2/c1-2-3-14-4-5-17-13-19(11-8-16(17)12-14)26-20(25)15-6-9-18(10-7-15)21(22,23)24/h6-7,9-10,14,16-17,19H,2-5,8,11-13H2,1H3.
What are the key properties of (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate?
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate has a molecular weight of 368.44 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 45358851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).