N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid

C14H27F3N2O2 — CID 171932272

IUPACN'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNCCCNCCCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H26N2.C2HF3O2/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12;3-2(4,5)1(6)7/h12,14H,1-11,13H2;(H,6,7)
InChIKeyBFRGFERHPZHJHK-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.92
Rot. Bonds7

About N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid

N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 171932272) has the molecular formula C14H27F3N2O2 and a molecular weight of 312.38 g/mol. Its IUPAC name is N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID171932272
Molecular FormulaC14H27F3N2O2
Molecular Weight312.38 g/mol
Exact Mass312.20
IUPAC NameN'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNCCCNCCCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H26N2.C2HF3O2/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12;3-2(4,5)1(6)7/h12,14H,1-11,13H2;(H,6,7)
InChIKeyBFRGFERHPZHJHK-UHFFFAOYSA-N
XLogP2.92
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.92
H-Bond Donors ≤ 53
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 N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 171932272) is N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid is NCCCNCCCC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is BFRGFERHPZHJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2.C2HF3O2/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12;3-2(4,5)1(6)7/h12,14H,1-11,13H2;(H,6,7).
What are the key properties of N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 312.38 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).