N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride

C30H51ClF3NO2 — CID 68804365

IUPACN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C18H34O2.C12H16F3N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6,8-9,16H,3,7H2,1-2H3;1H/b10-9-;;
InChIKeyIHOFVAMTPKCDDH-XXAVUKJNSA-N
MW550.19 g/mol
LogP9.78
Rot. Bonds19

About N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride

N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride (PubChem CID 68804365) has the molecular formula C30H51ClF3NO2 and a molecular weight of 550.19 g/mol. Its IUPAC name is N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride.

Molecular Properties

Compound NameN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride
PubChem CID68804365
Molecular FormulaC30H51ClF3NO2
Molecular Weight550.19 g/mol
Exact Mass549.36
IUPAC NameN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C18H34O2.C12H16F3N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6,8-9,16H,3,7H2,1-2H3;1H/b10-9-;;
InChIKeyIHOFVAMTPKCDDH-XXAVUKJNSA-N
XLogP9.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.19
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide
CID 70617360
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride
CID 87555857
benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
CID 69335046
ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
CID 143236210
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
octadec-9-enoic acid;phenylmethanol
CID 67916229
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
(Z)-hexadec-9-enoic acid;hydrochloride
CID 88612066
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119191026
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride?
The IUPAC name of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride (CID 68804365) is N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride.
What is the SMILES notation for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride?
The canonical SMILES for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride?
The InChIKey is IHOFVAMTPKCDDH-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.C12H16F3N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6,8-9,16H,3,7H2,1-2H3;1H/b10-9-;;.
What are the key properties of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride?
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride has a molecular weight of 550.19 g/mol, XLogP of 9.78, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride is sourced from PubChem (CID 68804365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).