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

C14H22F3NO — CID 143434950

IUPAC(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
InChIInChI=1S/C14H22F3NO/c1-5-8-11(4)12(7-3)13(19,14(15,16)17)10-18-9-6-2/h5,7-8,18-19H,1,6,9-10H2,2-4H3/b11-8+,12-7+
InChIKeyKXRSTPYNCQGRBN-NFLJZBCPSA-N
MW277.33 g/mol
LogP3.36
Rot. Bonds7

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

(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol (PubChem CID 143434950) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is (3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol.

Molecular Properties

Compound Name(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol
PubChem CID143434950
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name(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
InChIInChI=1S/C14H22F3NO/c1-5-8-11(4)12(7-3)13(19,14(15,16)17)10-18-9-6-2/h5,7-8,18-19H,1,6,9-10H2,2-4H3/b11-8+,12-7+
InChIKeyKXRSTPYNCQGRBN-NFLJZBCPSA-N
XLogP3.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.36
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 (3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol?
The IUPAC name of (3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol (CID 143434950) is (3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol.
What is the SMILES notation for (3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol?
The canonical SMILES for (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.
What is the InChIKey of (3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol?
The InChIKey is KXRSTPYNCQGRBN-NFLJZBCPSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-5-8-11(4)12(7-3)13(19,14(15,16)17)10-18-9-6-2/h5,7-8,18-19H,1,6,9-10H2,2-4H3/b11-8+,12-7+.
What are the key properties of (3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol?
(3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol has a molecular weight of 277.33 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3-ethylidene-1,1,1-trifluoro-4-methyl-2-(propylaminomethyl)hepta-4,6-dien-2-ol is sourced from PubChem (CID 143434950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).