4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine

C15H29F3N2O — CID 79116763

IUPAC4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
SMILESCCCNC1CCC(N(C)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C15H29F3N2O/c1-3-9-19-13-5-7-14(8-6-13)20(2)10-4-11-21-12-15(16,17)18/h13-14,19H,3-12H2,1-2H3
InChIKeyUFUWSKCKSCKQKA-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.20
Rot. Bonds9

About 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine

4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine (PubChem CID 79116763) has the molecular formula C15H29F3N2O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
PubChem CID79116763
Molecular FormulaC15H29F3N2O
Molecular Weight310.40 g/mol
Exact Mass310.22
IUPAC Name4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
SMILESCCCNC1CCC(N(C)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C15H29F3N2O/c1-3-9-19-13-5-7-14(8-6-13)20(2)10-4-11-21-12-15(16,17)18/h13-14,19H,3-12H2,1-2H3
InChIKeyUFUWSKCKSCKQKA-UHFFFAOYSA-N
XLogP3.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine (CID 79116763) is 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine is CCCNC1CCC(N(C)CCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The InChIKey is UFUWSKCKSCKQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O/c1-3-9-19-13-5-7-14(8-6-13)20(2)10-4-11-21-12-15(16,17)18/h13-14,19H,3-12H2,1-2H3.
What are the key properties of 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine has a molecular weight of 310.40 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-1-N-propyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 79116763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).