2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride

C16H25Cl2F3N2 — CID 87888456

IUPAC2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride
SMILESCCCCCC/N=C(\CN)Cc1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C16H23F3N2.2ClH/c1-2-3-4-5-9-21-15(12-20)11-13-7-6-8-14(10-13)16(17,18)19;;/h6-8,10H,2-5,9,11-12,20H2,1H3;2*1H/b21-15-;;
InChIKeyFUCXOJNXZKRDTC-BLUKMUHWSA-N
MW373.29 g/mol
LogP5.07
Rot. Bonds8

About 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride

2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride (PubChem CID 87888456) has the molecular formula C16H25Cl2F3N2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride
PubChem CID87888456
Molecular FormulaC16H25Cl2F3N2
Molecular Weight373.29 g/mol
Exact Mass372.13
IUPAC Name2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride
SMILESCCCCCC/N=C(\CN)Cc1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C16H23F3N2.2ClH/c1-2-3-4-5-9-21-15(12-20)11-13-7-6-8-14(10-13)16(17,18)19;;/h6-8,10H,2-5,9,11-12,20H2,1H3;2*1H/b21-15-;;
InChIKeyFUCXOJNXZKRDTC-BLUKMUHWSA-N
XLogP5.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.29
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride?
The IUPAC name of 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride (CID 87888456) is 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride.
What is the SMILES notation for 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride?
The canonical SMILES for 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride is CCCCCC/N=C(\CN)Cc1cccc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride?
The InChIKey is FUCXOJNXZKRDTC-BLUKMUHWSA-N. The full InChI is InChI=1S/C16H23F3N2.2ClH/c1-2-3-4-5-9-21-15(12-20)11-13-7-6-8-14(10-13)16(17,18)19;;/h6-8,10H,2-5,9,11-12,20H2,1H3;2*1H/b21-15-;;.
What are the key properties of 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride?
2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride has a molecular weight of 373.29 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 87888456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).