(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile

C5H3ClF3N — CID 59957241

IUPAC(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile
SMILESC/C(C#N)=C(\Cl)C(F)(F)F
InChIInChI=1S/C5H3ClF3N/c1-3(2-10)4(6)5(7,8)9/h1H3/b4-3+
InChIKeyKELHDMDCCRCWNO-ONEGZZNKSA-N
MW169.53 g/mol
LogP2.59
Rot. Bonds

About (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile

(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile (PubChem CID 59957241) has the molecular formula C5H3ClF3N and a molecular weight of 169.53 g/mol. Its IUPAC name is (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile
PubChem CID59957241
Molecular FormulaC5H3ClF3N
Molecular Weight169.53 g/mol
Exact Mass168.99
IUPAC Name(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile
SMILESC/C(C#N)=C(\Cl)C(F)(F)F
InChIInChI=1S/C5H3ClF3N/c1-3(2-10)4(6)5(7,8)9/h1H3/b4-3+
InChIKeyKELHDMDCCRCWNO-ONEGZZNKSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.53
LogP ≤ 52.59
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)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile?
The IUPAC name of (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile (CID 59957241) is (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile?
The canonical SMILES for (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile is C/C(C#N)=C(\Cl)C(F)(F)F.
What is the InChIKey of (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile?
The InChIKey is KELHDMDCCRCWNO-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H3ClF3N/c1-3(2-10)4(6)5(7,8)9/h1H3/b4-3+.
What are the key properties of (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile?
(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile has a molecular weight of 169.53 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile is sourced from PubChem (CID 59957241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).