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

C16H21ClFNO2 — CID 105400817

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCN(Cc1ccc(Cl)c(F)c1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H21ClFNO2/c1-19(11-12-2-3-14(17)15(18)10-12)13-4-6-16(7-5-13)20-8-9-21-16/h2-3,10,13H,4-9,11H2,1H3
InChIKeyXBQOUZRMVLNQNK-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.60
Rot. Bonds3

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

N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 105400817) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID105400817
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCN(Cc1ccc(Cl)c(F)c1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H21ClFNO2/c1-19(11-12-2-3-14(17)15(18)10-12)13-4-6-16(7-5-13)20-8-9-21-16/h2-3,10,13H,4-9,11H2,1H3
InChIKeyXBQOUZRMVLNQNK-UHFFFAOYSA-N
XLogP3.60
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 105400817) is N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine is CN(Cc1ccc(Cl)c(F)c1)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is XBQOUZRMVLNQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-19(11-12-2-3-14(17)15(18)10-12)13-4-6-16(7-5-13)20-8-9-21-16/h2-3,10,13H,4-9,11H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 313.80 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 105400817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).