butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane

C27H48F3NO — CID 142550148

IUPACbutane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane
SMILESC=CCOC.CC/C=C/N(CC)Cc1ccc(C(F)(F)F)cc1.CCCC.CCCCC
InChIInChI=1S/C14H18F3N.C5H12.C4H8O.C4H10/c1-3-5-10-18(4-2)11-12-6-8-13(9-7-12)14(15,16)17;1-3-5-4-2;1-3-4-5-2;1-3-4-2/h5-10H,3-4,11H2,1-2H3;3-5H2,1-2H3;3H,1,4H2,2H3;3-4H2,1-2H3/b10-5+;;;
InChIKeyLZDCTDZICMIFRG-RWWJYAHQSA-N
MW459.68 g/mol
LogP9.27
Rot. Bonds10

About butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane

butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane (PubChem CID 142550148) has the molecular formula C27H48F3NO and a molecular weight of 459.68 g/mol. Its IUPAC name is butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane.

Molecular Properties

Compound Namebutane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane
PubChem CID142550148
Molecular FormulaC27H48F3NO
Molecular Weight459.68 g/mol
Exact Mass459.37
IUPAC Namebutane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane
SMILESC=CCOC.CC/C=C/N(CC)Cc1ccc(C(F)(F)F)cc1.CCCC.CCCCC
InChIInChI=1S/C14H18F3N.C5H12.C4H8O.C4H10/c1-3-5-10-18(4-2)11-12-6-8-13(9-7-12)14(15,16)17;1-3-5-4-2;1-3-4-5-2;1-3-4-2/h5-10H,3-4,11H2,1-2H3;3-5H2,1-2H3;3H,1,4H2,2H3;3-4H2,1-2H3/b10-5+;;;
InChIKeyLZDCTDZICMIFRG-RWWJYAHQSA-N
XLogP9.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane?
The IUPAC name of butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane (CID 142550148) is butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane.
What is the SMILES notation for butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane?
The canonical SMILES for butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane is C=CCOC.CC/C=C/N(CC)Cc1ccc(C(F)(F)F)cc1.CCCC.CCCCC.
What is the InChIKey of butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane?
The InChIKey is LZDCTDZICMIFRG-RWWJYAHQSA-N. The full InChI is InChI=1S/C14H18F3N.C5H12.C4H8O.C4H10/c1-3-5-10-18(4-2)11-12-6-8-13(9-7-12)14(15,16)17;1-3-5-4-2;1-3-4-5-2;1-3-4-2/h5-10H,3-4,11H2,1-2H3;3-5H2,1-2H3;3H,1,4H2,2H3;3-4H2,1-2H3/b10-5+;;;.
What are the key properties of butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane?
butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane has a molecular weight of 459.68 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane is sourced from PubChem (CID 142550148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).