dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride

C24H44ClF3N2 — CID 67689453

IUPACdodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
SMILESCCCCCCCCCCCCN.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3N.C12H27N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-2-3-4-5-6-7-8-9-10-11-12-13;/h4-6,8-9,16H,3,7H2,1-2H3;2-13H2,1H3;1H
InChIKeyPAVHBVWFQHNLQM-UHFFFAOYSA-N
MW453.08 g/mol
LogP7.53
Rot. Bonds14

About dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride

dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride (PubChem CID 67689453) has the molecular formula C24H44ClF3N2 and a molecular weight of 453.08 g/mol. Its IUPAC name is dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Namedodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
PubChem CID67689453
Molecular FormulaC24H44ClF3N2
Molecular Weight453.08 g/mol
Exact Mass452.31
IUPAC Namedodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
SMILESCCCCCCCCCCCCN.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3N.C12H27N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-2-3-4-5-6-7-8-9-10-11-12-13;/h4-6,8-9,16H,3,7H2,1-2H3;2-13H2,1H3;1H
InChIKeyPAVHBVWFQHNLQM-UHFFFAOYSA-N
XLogP7.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.08
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The IUPAC name of dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride (CID 67689453) is dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride.
What is the SMILES notation for dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The canonical SMILES for dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride is CCCCCCCCCCCCN.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The InChIKey is PAVHBVWFQHNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N.C12H27N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-2-3-4-5-6-7-8-9-10-11-12-13;/h4-6,8-9,16H,3,7H2,1-2H3;2-13H2,1H3;1H.
What are the key properties of dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride has a molecular weight of 453.08 g/mol, XLogP of 7.53, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 67689453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).