1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine

C16H23ClFN3O — CID 67627946

IUPAC1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc(F)c(Cl)c2)(N2CCOCC2)C1
InChIInChI=1S/C16H23ClFN3O/c17-14-10-13(3-4-15(14)18)20-16(5-1-2-12(19)11-16)21-6-8-22-9-7-21/h3-4,10,12,20H,1-2,5-9,11,19H2
InChIKeySZZQFVXTRYTZQM-UHFFFAOYSA-N
MW327.83 g/mol
LogP2.82
Rot. Bonds3

About 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine

1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine (PubChem CID 67627946) has the molecular formula C16H23ClFN3O and a molecular weight of 327.83 g/mol. Its IUPAC name is 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine
PubChem CID67627946
Molecular FormulaC16H23ClFN3O
Molecular Weight327.83 g/mol
Exact Mass327.15
IUPAC Name1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc(F)c(Cl)c2)(N2CCOCC2)C1
InChIInChI=1S/C16H23ClFN3O/c17-14-10-13(3-4-15(14)18)20-16(5-1-2-12(19)11-16)21-6-8-22-9-7-21/h3-4,10,12,20H,1-2,5-9,11,19H2
InChIKeySZZQFVXTRYTZQM-UHFFFAOYSA-N
XLogP2.82
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine?
The IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine (CID 67627946) is 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine is NC1CCCC(Nc2ccc(F)c(Cl)c2)(N2CCOCC2)C1.
What is the InChIKey of 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine?
The InChIKey is SZZQFVXTRYTZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3O/c17-14-10-13(3-4-15(14)18)20-16(5-1-2-12(19)11-16)21-6-8-22-9-7-21/h3-4,10,12,20H,1-2,5-9,11,19H2.
What are the key properties of 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine?
1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine has a molecular weight of 327.83 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine is sourced from PubChem (CID 67627946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).