(3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine

C12H18FN — CID 142817615

IUPAC(3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine
SMILESC=C/C(NC(=C)C)=C(/C)C/C(F)=C\C
InChIInChI=1S/C12H18FN/c1-6-11(13)8-10(5)12(7-2)14-9(3)4/h6-7,14H,2-3,8H2,1,4-5H3/b11-6+,12-10+
InChIKeyTYOOIRVOYWMQKV-BFPRWLMKSA-N
MW195.28 g/mol
LogP3.83
Rot. Bonds5

About (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine

(3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine (PubChem CID 142817615) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine.

Molecular Properties

Compound Name(3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine
PubChem CID142817615
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name(3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine
SMILESC=C/C(NC(=C)C)=C(/C)C/C(F)=C\C
InChIInChI=1S/C12H18FN/c1-6-11(13)8-10(5)12(7-2)14-9(3)4/h6-7,14H,2-3,8H2,1,4-5H3/b11-6+,12-10+
InChIKeyTYOOIRVOYWMQKV-BFPRWLMKSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(1-fluoroethenyl)prop-1-en-2-amine
CID 145377112
(3E,5Z)-3-methyl-N-prop-1-en-2-ylocta-1,3,5,7-tetraen-4-amine
CID 170231380
(Z)-N-prop-1-en-2-ylbut-2-en-2-amine
CID 142199904
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
CID 170141332
acetylene;(2E,4Z,7Z)-7-N-methyl-4-[(3Z)-penta-1,3-dien-3-yl]-7-N-prop-1-en-2-ylnona-2,4,7-triene-2,7-diamine
CID 142583808
(3E,5E)-3-fluoro-5-prop-1-en-2-ylhepta-1,3,5-triene
CID 166713721
(6E)-6-fluoro-2-methylocta-1,3,6-triene
CID 143501588
2-fluorobuta-1,3-diene
CID 551655
(3Z)-3,6,6-trimethylhepta-1,3-diene
CID 143290356
(9Z)-9-fluoro-5,6-dimethylideneundeca-1,9-diene
CID 155053248
3-prop-1-en-2-yl-1,1-bis(prop-2-enyl)urea
CID 108910247

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine?
The IUPAC name of (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine (CID 142817615) is (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine.
What is the SMILES notation for (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine?
The canonical SMILES for (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine is C=C/C(NC(=C)C)=C(/C)C/C(F)=C\C.
What is the InChIKey of (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine?
The InChIKey is TYOOIRVOYWMQKV-BFPRWLMKSA-N. The full InChI is InChI=1S/C12H18FN/c1-6-11(13)8-10(5)12(7-2)14-9(3)4/h6-7,14H,2-3,8H2,1,4-5H3/b11-6+,12-10+.
What are the key properties of (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine?
(3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine has a molecular weight of 195.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine is sourced from PubChem (CID 142817615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).