(E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile

C10H12ClF3N2 — CID 142954082

IUPAC(E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile
SMILESC/C=C(\C(C#N)NC(Cl)=C(C)C)C(F)(F)F
InChIInChI=1S/C10H12ClF3N2/c1-4-7(10(12,13)14)8(5-15)16-9(11)6(2)3/h4,8,16H,1-3H3/b7-4+
InChIKeyHTWGJGJEZJUOOI-QPJJXVBHSA-N
MW252.67 g/mol
LogP3.47
Rot. Bonds3

About (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile

(E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile (PubChem CID 142954082) has the molecular formula C10H12ClF3N2 and a molecular weight of 252.67 g/mol. Its IUPAC name is (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile.

Molecular Properties

Compound Name(E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile
PubChem CID142954082
Molecular FormulaC10H12ClF3N2
Molecular Weight252.67 g/mol
Exact Mass252.06
IUPAC Name(E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile
SMILESC/C=C(\C(C#N)NC(Cl)=C(C)C)C(F)(F)F
InChIInChI=1S/C10H12ClF3N2/c1-4-7(10(12,13)14)8(5-15)16-9(11)6(2)3/h4,8,16H,1-3H3/b7-4+
InChIKeyHTWGJGJEZJUOOI-QPJJXVBHSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile?
The IUPAC name of (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile (CID 142954082) is (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile.
What is the SMILES notation for (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile?
The canonical SMILES for (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile is C/C=C(\C(C#N)NC(Cl)=C(C)C)C(F)(F)F.
What is the InChIKey of (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile?
The InChIKey is HTWGJGJEZJUOOI-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H12ClF3N2/c1-4-7(10(12,13)14)8(5-15)16-9(11)6(2)3/h4,8,16H,1-3H3/b7-4+.
What are the key properties of (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile?
(E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile has a molecular weight of 252.67 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1-chloro-2-methylprop-1-enyl)amino]-3-(trifluoromethyl)pent-3-enenitrile is sourced from PubChem (CID 142954082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).