(1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine

C14H21ClF3N3 — CID 156837396

IUPAC(1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine
SMILES[H]/N=C(/C=C\C(=C\CCC(C)CNC)\C(Cl)=C/N)C(F)(F)F
InChIInChI=1S/C14H21ClF3N3/c1-10(9-21-2)4-3-5-11(12(15)8-19)6-7-13(20)14(16,17)18/h5-8,10,20-21H,3-4,9,19H2,1-2H3/b7-6-,11-5-,12-8+,20-13-
InChIKeyURQRDJYUZDSYMH-CFEJEUFUSA-N
MW323.79 g/mol
LogP3.73
Rot. Bonds8

About (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine

(1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine (PubChem CID 156837396) has the molecular formula C14H21ClF3N3 and a molecular weight of 323.79 g/mol. Its IUPAC name is (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine.

Molecular Properties

Compound Name(1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine
PubChem CID156837396
Molecular FormulaC14H21ClF3N3
Molecular Weight323.79 g/mol
Exact Mass323.14
IUPAC Name(1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine
SMILES[H]/N=C(/C=C\C(=C\CCC(C)CNC)\C(Cl)=C/N)C(F)(F)F
InChIInChI=1S/C14H21ClF3N3/c1-10(9-21-2)4-3-5-11(12(15)8-19)6-7-13(20)14(16,17)18/h5-8,10,20-21H,3-4,9,19H2,1-2H3/b7-6-,11-5-,12-8+,20-13-
InChIKeyURQRDJYUZDSYMH-CFEJEUFUSA-N
XLogP3.73
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine with MolForge

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Launch Full Analysis

Related Compounds

(5E,7Z)-10,10,10-trifluoro-9-imino-N,2,6-trimethyldeca-5,7-dien-1-amine
CID 156837554
(2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide
CID 156837357

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine?
The IUPAC name of (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine (CID 156837396) is (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine.
What is the SMILES notation for (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine?
The canonical SMILES for (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine is [H]/N=C(/C=C\C(=C\CCC(C)CNC)\C(Cl)=C/N)C(F)(F)F.
What is the InChIKey of (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine?
The InChIKey is URQRDJYUZDSYMH-CFEJEUFUSA-N. The full InChI is InChI=1S/C14H21ClF3N3/c1-10(9-21-2)4-3-5-11(12(15)8-19)6-7-13(20)14(16,17)18/h5-8,10,20-21H,3-4,9,19H2,1-2H3/b7-6-,11-5-,12-8+,20-13-.
What are the key properties of (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine?
(1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine has a molecular weight of 323.79 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-chloro-N',7-dimethyl-3-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]octa-1,3-diene-1,8-diamine is sourced from PubChem (CID 156837396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).