N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine

C15H29F3N2O — CID 61491075

IUPACN'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
SMILESNCCCN(CCCOCC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C15H29F3N2O/c16-15(17,18)13-21-12-6-11-20(10-5-9-19)14-7-3-1-2-4-8-14/h14H,1-13,19H2
InChIKeyATWZQLQQWOIRDY-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.33
Rot. Bonds9

About N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine

N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine (PubChem CID 61491075) has the molecular formula C15H29F3N2O and a molecular weight of 310.40 g/mol. Its IUPAC name is N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
PubChem CID61491075
Molecular FormulaC15H29F3N2O
Molecular Weight310.40 g/mol
Exact Mass310.22
IUPAC NameN'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
SMILESNCCCN(CCCOCC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C15H29F3N2O/c16-15(17,18)13-21-12-6-11-20(10-5-9-19)14-7-3-1-2-4-8-14/h14H,1-13,19H2
InChIKeyATWZQLQQWOIRDY-UHFFFAOYSA-N
XLogP3.33
TPSA38.49 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 ≤ 53.33
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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Related Compounds

N-[3-(2,2,2-trifluoroethoxy)propyl]heptan-2-amine
CID 54962287
N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine
CID 60761888
1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidin-4-amine
CID 61490676
N'-cyclohexyl-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 61490968
N'-cyclopentyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 61491073
N'-cyclohexyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 61491074
1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine
CID 61491300
N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61491666
N-ethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61491698
N-propyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61491699
8-[3-(2,2,2-Trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61491700
N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine
CID 61492316

Frequently Asked Questions

What is the IUPAC name of N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine?
The IUPAC name of N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine (CID 61491075) is N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine?
The canonical SMILES for N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine is NCCCN(CCCOCC(F)(F)F)C1CCCCCC1.
What is the InChIKey of N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine?
The InChIKey is ATWZQLQQWOIRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O/c16-15(17,18)13-21-12-6-11-20(10-5-9-19)14-7-3-1-2-4-8-14/h14H,1-13,19H2.
What are the key properties of N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine?
N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine has a molecular weight of 310.40 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine is sourced from PubChem (CID 61491075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).