ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane

C26H44F3NO — CID 142550091

IUPACethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane
SMILESC/C=C(\C)N(CC)Cc1ccc(C(F)(F)F)cc1.C=CC(=C)OC.CC.CCCCC
InChIInChI=1S/C14H18F3N.C5H8O.C5H12.C2H6/c1-4-11(3)18(5-2)10-12-6-8-13(9-7-12)14(15,16)17;1-4-5(2)6-3;1-3-5-4-2;1-2/h4,6-9H,5,10H2,1-3H3;4H,1-2H2,3H3;3-5H2,1-2H3;1-2H3/b11-4+;;;
InChIKeyDQMVQTYJAABCOM-FSUCJIIMSA-N
MW443.64 g/mol
LogP9.01
Rot. Bonds8

About ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane

ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane (PubChem CID 142550091) has the molecular formula C26H44F3NO and a molecular weight of 443.64 g/mol. Its IUPAC name is ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane.

Molecular Properties

Compound Nameethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane
PubChem CID142550091
Molecular FormulaC26H44F3NO
Molecular Weight443.64 g/mol
Exact Mass443.34
IUPAC Nameethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane
SMILESC/C=C(\C)N(CC)Cc1ccc(C(F)(F)F)cc1.C=CC(=C)OC.CC.CCCCC
InChIInChI=1S/C14H18F3N.C5H8O.C5H12.C2H6/c1-4-11(3)18(5-2)10-12-6-8-13(9-7-12)14(15,16)17;1-4-5(2)6-3;1-3-5-4-2;1-2/h4,6-9H,5,10H2,1-3H3;4H,1-2H2,3H3;3-5H2,1-2H3;1-2H3/b11-4+;;;
InChIKeyDQMVQTYJAABCOM-FSUCJIIMSA-N
XLogP9.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane?
The IUPAC name of ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane (CID 142550091) is ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane.
What is the SMILES notation for ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane?
The canonical SMILES for ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane is C/C=C(\C)N(CC)Cc1ccc(C(F)(F)F)cc1.C=CC(=C)OC.CC.CCCCC.
What is the InChIKey of ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane?
The InChIKey is DQMVQTYJAABCOM-FSUCJIIMSA-N. The full InChI is InChI=1S/C14H18F3N.C5H8O.C5H12.C2H6/c1-4-11(3)18(5-2)10-12-6-8-13(9-7-12)14(15,16)17;1-4-5(2)6-3;1-3-5-4-2;1-2/h4,6-9H,5,10H2,1-3H3;4H,1-2H2,3H3;3-5H2,1-2H3;1-2H3/b11-4+;;;.
What are the key properties of ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane?
ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane has a molecular weight of 443.64 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane is sourced from PubChem (CID 142550091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).