N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide

C21H33F3N2 — CID 166735034

IUPACN'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide
SMILESC=C/C(=C\C=C/CC(F)(F)F)C/C(=C/C(C)CC(C)C)C(C)/N=C(\C)N
InChIInChI=1S/C21H33F3N2/c1-7-19(10-8-9-11-21(22,23)24)14-20(17(5)26-18(6)25)13-16(4)12-15(2)3/h7-10,13,15-17H,1,11-12,14H2,2-6H3,(H2,25,26)/b9-8-,19-10+,20-13-
InChIKeyKMDQIKHNJMEYCZ-ULVFRLBGSA-N
MW370.50 g/mol
LogP6.37
Rot. Bonds10

About N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide

N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide (PubChem CID 166735034) has the molecular formula C21H33F3N2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide
PubChem CID166735034
Molecular FormulaC21H33F3N2
Molecular Weight370.50 g/mol
Exact Mass370.26
IUPAC NameN'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide
SMILESC=C/C(=C\C=C/CC(F)(F)F)C/C(=C/C(C)CC(C)C)C(C)/N=C(\C)N
InChIInChI=1S/C21H33F3N2/c1-7-19(10-8-9-11-21(22,23)24)14-20(17(5)26-18(6)25)13-16(4)12-15(2)3/h7-10,13,15-17H,1,11-12,14H2,2-6H3,(H2,25,26)/b9-8-,19-10+,20-13-
InChIKeyKMDQIKHNJMEYCZ-ULVFRLBGSA-N
XLogP6.37
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide?
The IUPAC name of N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide (CID 166735034) is N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide.
What is the SMILES notation for N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide?
The canonical SMILES for N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide is C=C/C(=C\C=C/CC(F)(F)F)C/C(=C/C(C)CC(C)C)C(C)/N=C(\C)N.
What is the InChIKey of N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide?
The InChIKey is KMDQIKHNJMEYCZ-ULVFRLBGSA-N. The full InChI is InChI=1S/C21H33F3N2/c1-7-19(10-8-9-11-21(22,23)24)14-20(17(5)26-18(6)25)13-16(4)12-15(2)3/h7-10,13,15-17H,1,11-12,14H2,2-6H3,(H2,25,26)/b9-8-,19-10+,20-13-.
What are the key properties of N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide?
N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide has a molecular weight of 370.50 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z,5Z,7Z)-3-(2,4-dimethylpentylidene)-5-ethenyl-10,10,10-trifluorodeca-5,7-dien-2-yl]ethanimidamide is sourced from PubChem (CID 166735034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).