(2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine

C22H29F3N2 — CID 143910762

IUPAC(2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine
SMILESC=C(/C=C\C=C/CC)CN.[H]/N=C/C=C\C(=C)C(=C)/C(=C\C=C/C)C(F)(F)F
InChIInChI=1S/C13H14F3N.C9H15N/c1-4-5-8-12(13(14,15)16)11(3)10(2)7-6-9-17;1-3-4-5-6-7-9(2)8-10/h4-9,17H,2-3H2,1H3;4-7H,2-3,8,10H2,1H3/b5-4-,7-6-,12-8+,17-9+;5-4-,7-6-
InChIKeyUGBHDKBZVIHGMQ-GTOBMWBMSA-N
MW378.48 g/mol
LogP6.39
Rot. Bonds9

About (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine

(2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine (PubChem CID 143910762) has the molecular formula C22H29F3N2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine.

Molecular Properties

Compound Name(2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine
PubChem CID143910762
Molecular FormulaC22H29F3N2
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name(2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine
SMILESC=C(/C=C\C=C/CC)CN.[H]/N=C/C=C\C(=C)C(=C)/C(=C\C=C/C)C(F)(F)F
InChIInChI=1S/C13H14F3N.C9H15N/c1-4-5-8-12(13(14,15)16)11(3)10(2)7-6-9-17;1-3-4-5-6-7-9(2)8-10/h4-9,17H,2-3H2,1H3;4-7H,2-3,8,10H2,1H3/b5-4-,7-6-,12-8+,17-9+;5-4-,7-6-
InChIKeyUGBHDKBZVIHGMQ-GTOBMWBMSA-N
XLogP6.39
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine?
The IUPAC name of (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine (CID 143910762) is (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine.
What is the SMILES notation for (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine?
The canonical SMILES for (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine is C=C(/C=C\C=C/CC)CN.[H]/N=C/C=C\C(=C)C(=C)/C(=C\C=C/C)C(F)(F)F.
What is the InChIKey of (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine?
The InChIKey is UGBHDKBZVIHGMQ-GTOBMWBMSA-N. The full InChI is InChI=1S/C13H14F3N.C9H15N/c1-4-5-8-12(13(14,15)16)11(3)10(2)7-6-9-17;1-3-4-5-6-7-9(2)8-10/h4-9,17H,2-3H2,1H3;4-7H,2-3,8,10H2,1H3/b5-4-,7-6-,12-8+,17-9+;5-4-,7-6-.
What are the key properties of (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine?
(2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine has a molecular weight of 378.48 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,8Z)-4,5-dimethylidene-6-(trifluoromethyl)deca-2,6,8-trien-1-imine;(3Z,5Z)-2-methylideneocta-3,5-dien-1-amine is sourced from PubChem (CID 143910762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).