(4-fluorocuban-1-yl) acetate

C10H9FO2 — CID 10375021

IUPAC(4-fluorocuban-1-yl) acetate
SMILESCC(=O)OC12C3C4C1C1C2C3C41F
InChIInChI=1S/C10H9FO2/c1-2(12)13-10-6-3-7(10)5-8(10)4(6)9(3,5)11/h3-8H,1H3
InChIKeyIGKQVBBJLKPRGJ-UHFFFAOYSA-N
MW180.18 g/mol
LogP0.76
Rot. Bonds1

About (4-fluorocuban-1-yl) acetate

(4-fluorocuban-1-yl) acetate (PubChem CID 10375021) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is (4-fluorocuban-1-yl) acetate.

Molecular Properties

Compound Name(4-fluorocuban-1-yl) acetate
PubChem CID10375021
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name(4-fluorocuban-1-yl) acetate
SMILESCC(=O)OC12C3C4C1C1C2C3C41F
InChIInChI=1S/C10H9FO2/c1-2(12)13-10-6-3-7(10)5-8(10)4(6)9(3,5)11/h3-8H,1H3
InChIKeyIGKQVBBJLKPRGJ-UHFFFAOYSA-N
XLogP0.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-aminocuban-1-yl) acetate;hydrochloride
CID 174876114
1,4-difluorocubane
CID 11819150
(1-aminocyclopropyl) acetate;hydrochloride
CID 118035296
(2-methylcuban-1-yl) acetate
CID 15274685
(4-methyl-1-bicyclo[1.1.0]but-2-enyl) acetate
CID 118500807
(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate
CID 59480671
[(1S,2S,3S,5S,6S,7S,8R,9S,10R,11S)-7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 98117310
(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
CID 3094612
acetyl ethaneperoxoate;ethane
CID 91004145
CID 87069860
CID 87069860
[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 99844933
[(1S,2R,3R,5R,6S,8R,9R,10S,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 2307306

Frequently Asked Questions

What is the IUPAC name of (4-fluorocuban-1-yl) acetate?
The IUPAC name of (4-fluorocuban-1-yl) acetate (CID 10375021) is (4-fluorocuban-1-yl) acetate.
What is the SMILES notation for (4-fluorocuban-1-yl) acetate?
The canonical SMILES for (4-fluorocuban-1-yl) acetate is CC(=O)OC12C3C4C1C1C2C3C41F.
What is the InChIKey of (4-fluorocuban-1-yl) acetate?
The InChIKey is IGKQVBBJLKPRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-2(12)13-10-6-3-7(10)5-8(10)4(6)9(3,5)11/h3-8H,1H3.
What are the key properties of (4-fluorocuban-1-yl) acetate?
(4-fluorocuban-1-yl) acetate has a molecular weight of 180.18 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocuban-1-yl) acetate is sourced from PubChem (CID 10375021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).