(2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C14H14ClF2NO3 — CID 17173857

IUPAC(2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C14H14ClF2NO3/c15-10-8-12(17)11(16)7-9(10)13(19)18-3-1-14(2-4-18)20-5-6-21-14/h7-8H,1-6H2
InChIKeyLROGYIQIURYPTI-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.60
Rot. Bonds1

About (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

(2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 17173857) has the molecular formula C14H14ClF2NO3 and a molecular weight of 317.72 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID17173857
Molecular FormulaC14H14ClF2NO3
Molecular Weight317.72 g/mol
Exact Mass317.06
IUPAC Name(2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C14H14ClF2NO3/c15-10-8-12(17)11(16)7-9(10)13(19)18-3-1-14(2-4-18)20-5-6-21-14/h7-8H,1-6H2
InChIKeyLROGYIQIURYPTI-UHFFFAOYSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 17173857) is (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cc(F)c(F)cc1Cl)N1CCC2(CC1)OCCO2.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is LROGYIQIURYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO3/c15-10-8-12(17)11(16)7-9(10)13(19)18-3-1-14(2-4-18)20-5-6-21-14/h7-8H,1-6H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
(2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 317.72 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 17173857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).