N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide

C14H9Cl2F6N3O — CID 2968946

IUPACN-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide
SMILESC/C(N)=C(/C#N)C(NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H9Cl2F6N3O/c1-6(24)9(5-23)12(13(17,18)19,14(20,21)22)25-11(26)8-3-2-7(15)4-10(8)16/h2-4H,24H2,1H3,(H,25,26)/b9-6+
InChIKeyQOBDBRARLPRXCM-RMKNXTFCSA-N
MW420.14 g/mol
LogP4.34
Rot. Bonds3

About N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide

N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide (PubChem CID 2968946) has the molecular formula C14H9Cl2F6N3O and a molecular weight of 420.14 g/mol. Its IUPAC name is N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide
PubChem CID2968946
Molecular FormulaC14H9Cl2F6N3O
Molecular Weight420.14 g/mol
Exact Mass419.00
IUPAC NameN-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide
SMILESC/C(N)=C(/C#N)C(NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H9Cl2F6N3O/c1-6(24)9(5-23)12(13(17,18)19,14(20,21)22)25-11(26)8-3-2-7(15)4-10(8)16/h2-4H,24H2,1H3,(H,25,26)/b9-6+
InChIKeyQOBDBRARLPRXCM-RMKNXTFCSA-N
XLogP4.34
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.14
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide (CID 2968946) is N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide is C/C(N)=C(/C#N)C(NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide?
The InChIKey is QOBDBRARLPRXCM-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H9Cl2F6N3O/c1-6(24)9(5-23)12(13(17,18)19,14(20,21)22)25-11(26)8-3-2-7(15)4-10(8)16/h2-4H,24H2,1H3,(H,25,26)/b9-6+.
What are the key properties of N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide?
N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide has a molecular weight of 420.14 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-amino-3-cyano-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-en-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 2968946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).