8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine

C16H21ClFNO2 — CID 57192424

IUPAC8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCN(C)C1(c2ccc(F)c(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H21ClFNO2/c1-19(2)15(12-3-4-14(18)13(17)11-12)5-7-16(8-6-15)20-9-10-21-16/h3-4,11H,5-10H2,1-2H3
InChIKeyJPXVSIMYSRPBQB-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.55
Rot. Bonds2

About 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine

8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 57192424) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID57192424
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCN(C)C1(c2ccc(F)c(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H21ClFNO2/c1-19(2)15(12-3-4-14(18)13(17)11-12)5-7-16(8-6-15)20-9-10-21-16/h3-4,11H,5-10H2,1-2H3
InChIKeyJPXVSIMYSRPBQB-UHFFFAOYSA-N
XLogP3.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 57192424) is 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine is CN(C)C1(c2ccc(F)c(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is JPXVSIMYSRPBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-19(2)15(12-3-4-14(18)13(17)11-12)5-7-16(8-6-15)20-9-10-21-16/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine?
8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 313.80 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 57192424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).