(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C16H18ClFO3 — CID 114885073

IUPAC(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18ClFO3/c17-12-1-2-14(18)13(9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11H,3-8,10H2
InChIKeyGOULDMUKGUWDQS-UHFFFAOYSA-N
MW312.77 g/mol
LogP3.64
Rot. Bonds2

About (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 114885073) has the molecular formula C16H18ClFO3 and a molecular weight of 312.77 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID114885073
Molecular FormulaC16H18ClFO3
Molecular Weight312.77 g/mol
Exact Mass312.09
IUPAC Name(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18ClFO3/c17-12-1-2-14(18)13(9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11H,3-8,10H2
InChIKeyGOULDMUKGUWDQS-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

(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
(2,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921615
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
(2-chloro-6-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784651
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
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
(2,6-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909705
(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921860
(2-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 114885073) is (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is O=C(c1cc(Cl)ccc1F)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is GOULDMUKGUWDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO3/c17-12-1-2-14(18)13(9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11H,3-8,10H2.
What are the key properties of (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(5-chloro-2-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 (5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 114885073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).