(3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine

C11H14F3N — CID 134383256

IUPAC(3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine
SMILESC=CCC(=C(\F)CF)/C(F)=C(/C=C)NC
InChIInChI=1S/C11H14F3N/c1-4-6-8(9(13)7-12)11(14)10(5-2)15-3/h4-5,15H,1-2,6-7H2,3H3/b9-8+,11-10+
InChIKeyYCAJZAAXYMXVRL-BNFZFUHLSA-N
MW217.23 g/mol
LogP3.34
Rot. Bonds6

About (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine

(3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine (PubChem CID 134383256) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine
PubChem CID134383256
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name(3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine
SMILESC=CCC(=C(\F)CF)/C(F)=C(/C=C)NC
InChIInChI=1S/C11H14F3N/c1-4-6-8(9(13)7-12)11(14)10(5-2)15-3/h4-5,15H,1-2,6-7H2,3H3/b9-8+,11-10+
InChIKeyYCAJZAAXYMXVRL-BNFZFUHLSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-N-methyl-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073825
(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
3-fluoro-N-methylcyclohexa-1,5-dien-1-amine
CID 89291172
N-ethyl-4-fluorocyclohexa-1,5-dien-1-amine
CID 89313772
(E,2R)-4-fluoro-N-methyl-3-methylidenehex-4-en-2-amine
CID 117854387
(2Z,4Z)-1,1,1-trifluoro-N-methyl-4-(trifluoromethyl)octa-2,4-dien-2-amine
CID 117913821
6-Methyl-5-(trifluoromethyl)-1,2-dihydropyridine
CID 126694524
5-fluoro-N-methylcyclohepta-1,4,6-trien-1-amine
CID 129018806
(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine
CID 130224811
(3Z)-1,1,1-trifluoro-N,5-dimethylhexa-3,5-dien-2-amine
CID 130242942
5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
CID 130272610
(2E,4E)-N-ethenyl-5-fluoro-6-methylhepta-2,4,6-trien-2-amine
CID 130321519

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine?
The IUPAC name of (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine (CID 134383256) is (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine.
What is the SMILES notation for (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine?
The canonical SMILES for (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine is C=CCC(=C(\F)CF)/C(F)=C(/C=C)NC.
What is the InChIKey of (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine?
The InChIKey is YCAJZAAXYMXVRL-BNFZFUHLSA-N. The full InChI is InChI=1S/C11H14F3N/c1-4-6-8(9(13)7-12)11(14)10(5-2)15-3/h4-5,15H,1-2,6-7H2,3H3/b9-8+,11-10+.
What are the key properties of (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine?
(3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine has a molecular weight of 217.23 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-(1,2-difluoroethylidene)-4-fluoro-N-methylocta-1,3,7-trien-3-amine is sourced from PubChem (CID 134383256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).