(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C16H18ClFO3 — CID 79908902

IUPAC(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18ClFO3/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-21-16(10-12)4-7-20-8-5-16/h1-2,9,12H,3-8,10H2
InChIKeyCWYBWYOOBDVSGY-UHFFFAOYSA-N
MW312.77 g/mol
LogP3.64
Rot. Bonds2

About (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 79908902) has the molecular formula C16H18ClFO3 and a molecular weight of 312.77 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID79908902
Molecular FormulaC16H18ClFO3
Molecular Weight312.77 g/mol
Exact Mass312.09
IUPAC Name(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18ClFO3/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-21-16(10-12)4-7-20-8-5-16/h1-2,9,12H,3-8,10H2
InChIKeyCWYBWYOOBDVSGY-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
(2-chloro-6-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784651
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
(2,6-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909705
(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107977143
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79912683
(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909445

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 79908902) is (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is O=C(c1ccc(F)c(Cl)c1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is CWYBWYOOBDVSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO3/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-21-16(10-12)4-7-20-8-5-16/h1-2,9,12H,3-8,10H2.
What are the key properties of (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 312.77 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 79908902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).