ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol

C16H28F3NO — CID 143434949

IUPACethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol
SMILESC=C/C=C(C)/C(=C\C)C(O)(CNCCC)C(F)(F)F.CC
InChIInChI=1S/C14H22F3NO.C2H6/c1-5-8-11(4)12(7-3)13(19,14(15,16)17)10-18-9-6-2;1-2/h5,7-8,18-19H,1,6,9-10H2,2-4H3;1-2H3/b11-8+,12-7+;
InChIKeyQIZZYYHIOVCZRQ-OTLGFFKHSA-N
MW307.40 g/mol
LogP4.38
Rot. Bonds7

About ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol

ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol (PubChem CID 143434949) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol.

Molecular Properties

Compound Nameethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol
PubChem CID143434949
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC Nameethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol
SMILESC=C/C=C(C)/C(=C\C)C(O)(CNCCC)C(F)(F)F.CC
InChIInChI=1S/C14H22F3NO.C2H6/c1-5-8-11(4)12(7-3)13(19,14(15,16)17)10-18-9-6-2;1-2/h5,7-8,18-19H,1,6,9-10H2,2-4H3;1-2H3/b11-8+,12-7+;
InChIKeyQIZZYYHIOVCZRQ-OTLGFFKHSA-N
XLogP4.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.38
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;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol?
The IUPAC name of ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol (CID 143434949) is ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol.
What is the SMILES notation for ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol?
The canonical SMILES for ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol is C=C/C=C(C)/C(=C\C)C(O)(CNCCC)C(F)(F)F.CC.
What is the InChIKey of ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol?
The InChIKey is QIZZYYHIOVCZRQ-OTLGFFKHSA-N. The full InChI is InChI=1S/C14H22F3NO.C2H6/c1-5-8-11(4)12(7-3)13(19,14(15,16)17)10-18-9-6-2;1-2/h5,7-8,18-19H,1,6,9-10H2,2-4H3;1-2H3/b11-8+,12-7+;.
What are the key properties of ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol?
ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol has a molecular weight of 307.40 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol is sourced from PubChem (CID 143434949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).