5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine

C14H27F3N2O2 — CID 103388998

IUPAC5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine
SMILESCOCC(CCCN)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H27F3N2O2/c1-20-9-12(5-3-7-18)19-11-4-2-6-13(8-11)21-10-14(15,16)17/h11-13,19H,2-10,18H2,1H3
InChIKeyITGFVHJPYCVSEU-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.22
Rot. Bonds9

About 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine

5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine (PubChem CID 103388998) has the molecular formula C14H27F3N2O2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine
PubChem CID103388998
Molecular FormulaC14H27F3N2O2
Molecular Weight312.38 g/mol
Exact Mass312.20
IUPAC Name5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine
SMILESCOCC(CCCN)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H27F3N2O2/c1-20-9-12(5-3-7-18)19-11-4-2-6-13(8-11)21-10-14(15,16)17/h11-13,19H,2-10,18H2,1H3
InChIKeyITGFVHJPYCVSEU-UHFFFAOYSA-N
XLogP2.22
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine?
The IUPAC name of 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine (CID 103388998) is 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine.
What is the SMILES notation for 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine?
The canonical SMILES for 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine is COCC(CCCN)NC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine?
The InChIKey is ITGFVHJPYCVSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O2/c1-20-9-12(5-3-7-18)19-11-4-2-6-13(8-11)21-10-14(15,16)17/h11-13,19H,2-10,18H2,1H3.
What are the key properties of 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine?
5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine has a molecular weight of 312.38 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]pentane-1,4-diamine is sourced from PubChem (CID 103388998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).