(1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C13H17F5 — CID 10849478

IUPAC(1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESF/C(=C(\F)C(F)(F)F)[C@H]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H17F5/c14-11(12(15)13(16,17)18)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2/b12-11-/t8-,9+,10+/m1/s1
InChIKeyRKQUUQWCSOKESD-DMNGHILWSA-N
MW268.27 g/mol
LogP5.31
Rot. Bonds1

About (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 10849478) has the molecular formula C13H17F5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID10849478
Molecular FormulaC13H17F5
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name(1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESF/C(=C(\F)C(F)(F)F)[C@H]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H17F5/c14-11(12(15)13(16,17)18)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2/b12-11-/t8-,9+,10+/m1/s1
InChIKeyRKQUUQWCSOKESD-DMNGHILWSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.27
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid;manganese
CID 70185276
(E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol
CID 142236050
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-hydroxyethanone
CID 24975216
2-prop-1-en-2-ylbicyclo[9.7.0]octadecane
CID 123413845
(1R)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
CID 54106302
1-tert-butyl-2-cyclopentylcyclopentane
CID 58689261
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione
CID 90919101
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid
CID 70037885
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxamide
CID 171576977
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 10849478) is (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is F/C(=C(\F)C(F)(F)F)[C@H]1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RKQUUQWCSOKESD-DMNGHILWSA-N. The full InChI is InChI=1S/C13H17F5/c14-11(12(15)13(16,17)18)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2/b12-11-/t8-,9+,10+/m1/s1.
What are the key properties of (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 268.27 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aS)-1-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 10849478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).