1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene

C13H23F — CID 144514392

IUPAC1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene
SMILESC1C2=C3C[C@@H]3[C@H]12.CCC.CCCCF
InChIInChI=1S/C6H6.C4H9F.C3H8/c1-3-4(1)6-2-5(3)6;1-2-3-4-5;1-3-2/h3,5H,1-2H2;2-4H2,1H3;3H2,1-2H3/t3-,5-;;
InChIKeyBKECXMLUDKGSSD-ZNQUJQIJSA-N
MW198.32 g/mol
LogP4.51
Rot. Bonds2

About 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene

1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene (PubChem CID 144514392) has the molecular formula C13H23F and a molecular weight of 198.32 g/mol. Its IUPAC name is 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene.

Molecular Properties

Compound Name1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene
PubChem CID144514392
Molecular FormulaC13H23F
Molecular Weight198.32 g/mol
Exact Mass198.18
IUPAC Name1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene
SMILESC1C2=C3C[C@@H]3[C@H]12.CCC.CCCCF
InChIInChI=1S/C6H6.C4H9F.C3H8/c1-3-4(1)6-2-5(3)6;1-2-3-4-5;1-3-2/h3,5H,1-2H2;2-4H2,1H3;3H2,1-2H3/t3-,5-;;
InChIKeyBKECXMLUDKGSSD-ZNQUJQIJSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

azane;1-fluorobutane
CID 172690473
1-fluorobutane;fluoroethane;methane
CID 157360418
1-fluoropentane;hydrofluoride
CID 159001340
1-fluorododecane;hexane
CID 174651345
1-fluoropentane;methane
CID 160548083
1-fluoroheptatriacontane
CID 54496561
azane;1-fluorododecane
CID 175529210
1-fluoropentane;tetrafluoromethane
CID 175069152
3-(3-methylheptan-2-yl)-2-propan-2-ylbicyclo[2.1.0]pent-1-ene
CID 123626082
pentane;propane
CID 91422342
1-(18F)fluoropropane
CID 59847724
boric acid;1-fluorooctane
CID 174838883

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene?
The IUPAC name of 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene (CID 144514392) is 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene.
What is the SMILES notation for 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene?
The canonical SMILES for 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene is C1C2=C3C[C@@H]3[C@H]12.CCC.CCCCF.
What is the InChIKey of 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene?
The InChIKey is BKECXMLUDKGSSD-ZNQUJQIJSA-N. The full InChI is InChI=1S/C6H6.C4H9F.C3H8/c1-3-4(1)6-2-5(3)6;1-2-3-4-5;1-3-2/h3,5H,1-2H2;2-4H2,1H3;3H2,1-2H3/t3-,5-;;.
What are the key properties of 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene?
1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene has a molecular weight of 198.32 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutane;propane;(4R,5S)-tricyclo[3.1.0.02,4]hex-1-ene is sourced from PubChem (CID 144514392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).