(1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine

C12H20FN — CID 163942183

IUPAC(1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine
SMILESC/C(=C/N)C/C(=C/C=C(\C)F)C(C)C
InChIInChI=1S/C12H20FN/c1-9(2)12(6-5-11(4)13)7-10(3)8-14/h5-6,8-9H,7,14H2,1-4H3/b10-8-,11-5+,12-6-
InChIKeyRRYQKGMXDOFPBL-VHYCJBLVSA-N
MW197.30 g/mol
LogP3.69
Rot. Bonds4

About (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine

(1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine (PubChem CID 163942183) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine
PubChem CID163942183
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name(1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine
SMILESC/C(=C/N)C/C(=C/C=C(\C)F)C(C)C
InChIInChI=1S/C12H20FN/c1-9(2)12(6-5-11(4)13)7-10(3)8-14/h5-6,8-9H,7,14H2,1-4H3/b10-8-,11-5+,12-6-
InChIKeyRRYQKGMXDOFPBL-VHYCJBLVSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine?
The IUPAC name of (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine (CID 163942183) is (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine.
What is the SMILES notation for (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine?
The canonical SMILES for (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine is C/C(=C/N)C/C(=C/C=C(\C)F)C(C)C.
What is the InChIKey of (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine?
The InChIKey is RRYQKGMXDOFPBL-VHYCJBLVSA-N. The full InChI is InChI=1S/C12H20FN/c1-9(2)12(6-5-11(4)13)7-10(3)8-14/h5-6,8-9H,7,14H2,1-4H3/b10-8-,11-5+,12-6-.
What are the key properties of (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine?
(1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine has a molecular weight of 197.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,6E)-7-fluoro-2-methyl-4-propan-2-ylocta-1,4,6-trien-1-amine is sourced from PubChem (CID 163942183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).