(E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile

C8H9ClF3N — CID 102003739

IUPAC(E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile
SMILESCCC(C)/C(=C(\Cl)C#N)C(F)(F)F
InChIInChI=1S/C8H9ClF3N/c1-3-5(2)7(6(9)4-13)8(10,11)12/h5H,3H2,1-2H3/b7-6+
InChIKeyPXQZFLISMVDNLR-VOTSOKGWSA-N
MW211.61 g/mol
LogP3.61
Rot. Bonds2

About (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile

(E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile (PubChem CID 102003739) has the molecular formula C8H9ClF3N and a molecular weight of 211.61 g/mol. Its IUPAC name is (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile.

Molecular Properties

Compound Name(E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile
PubChem CID102003739
Molecular FormulaC8H9ClF3N
Molecular Weight211.61 g/mol
Exact Mass211.04
IUPAC Name(E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile
SMILESCCC(C)/C(=C(\Cl)C#N)C(F)(F)F
InChIInChI=1S/C8H9ClF3N/c1-3-5(2)7(6(9)4-13)8(10,11)12/h5H,3H2,1-2H3/b7-6+
InChIKeyPXQZFLISMVDNLR-VOTSOKGWSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile?
The IUPAC name of (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile (CID 102003739) is (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile.
What is the SMILES notation for (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile?
The canonical SMILES for (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile is CCC(C)/C(=C(\Cl)C#N)C(F)(F)F.
What is the InChIKey of (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile?
The InChIKey is PXQZFLISMVDNLR-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H9ClF3N/c1-3-5(2)7(6(9)4-13)8(10,11)12/h5H,3H2,1-2H3/b7-6+.
What are the key properties of (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile?
(E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile has a molecular weight of 211.61 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-4-methyl-3-(trifluoromethyl)hex-2-enenitrile is sourced from PubChem (CID 102003739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).