ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine

C23H44F3NO — CID 143486214

IUPACethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine
SMILESC=C(/C=C(\C=C/CCCCCCC)CCC(C)(N)CC)C(F)(F)F.CC.CO
InChIInChI=1S/C20H34F3N.C2H6.CH4O/c1-5-7-8-9-10-11-12-13-18(14-15-19(4,24)6-2)16-17(3)20(21,22)23;2*1-2/h12-13,16H,3,5-11,14-15,24H2,1-2,4H3;1-2H3;2H,1H3/b13-12-,18-16+;;
InChIKeyCNOUXRJMGUHJNH-WLEYITHVSA-N
MW407.61 g/mol
LogP7.49
Rot. Bonds12

About ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine

ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine (PubChem CID 143486214) has the molecular formula C23H44F3NO and a molecular weight of 407.61 g/mol. Its IUPAC name is ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine.

Molecular Properties

Compound Nameethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine
PubChem CID143486214
Molecular FormulaC23H44F3NO
Molecular Weight407.61 g/mol
Exact Mass407.34
IUPAC Nameethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine
SMILESC=C(/C=C(\C=C/CCCCCCC)CCC(C)(N)CC)C(F)(F)F.CC.CO
InChIInChI=1S/C20H34F3N.C2H6.CH4O/c1-5-7-8-9-10-11-12-13-18(14-15-19(4,24)6-2)16-17(3)20(21,22)23;2*1-2/h12-13,16H,3,5-11,14-15,24H2,1-2,4H3;1-2H3;2H,1H3/b13-12-,18-16+;;
InChIKeyCNOUXRJMGUHJNH-WLEYITHVSA-N
XLogP7.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.61
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine?
The IUPAC name of ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine (CID 143486214) is ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine.
What is the SMILES notation for ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine?
The canonical SMILES for ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine is C=C(/C=C(\C=C/CCCCCCC)CCC(C)(N)CC)C(F)(F)F.CC.CO.
What is the InChIKey of ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine?
The InChIKey is CNOUXRJMGUHJNH-WLEYITHVSA-N. The full InChI is InChI=1S/C20H34F3N.C2H6.CH4O/c1-5-7-8-9-10-11-12-13-18(14-15-19(4,24)6-2)16-17(3)20(21,22)23;2*1-2/h12-13,16H,3,5-11,14-15,24H2,1-2,4H3;1-2H3;2H,1H3/b13-12-,18-16+;;.
What are the key properties of ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine?
ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine has a molecular weight of 407.61 g/mol, XLogP of 7.49, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;(Z,6Z)-3-methyl-6-[2-(trifluoromethyl)prop-2-enylidene]pentadec-7-en-3-amine is sourced from PubChem (CID 143486214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).