(E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine

C12H14Cl2FN — CID 155181005

IUPAC(E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine
SMILESC/C(N)=C(/C)C(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H14Cl2FN/c1-6(8(3)16)7(2)11-9(13)4-5-10(15)12(11)14/h4-5,7H,16H2,1-3H3/b8-6+
InChIKeyRVVAALUSZWUVQP-SOFGYWHQSA-N
MW262.15 g/mol
LogP4.49
Rot. Bonds2

About (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine

(E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine (PubChem CID 155181005) has the molecular formula C12H14Cl2FN and a molecular weight of 262.15 g/mol. Its IUPAC name is (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine.

Molecular Properties

Compound Name(E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine
PubChem CID155181005
Molecular FormulaC12H14Cl2FN
Molecular Weight262.15 g/mol
Exact Mass261.05
IUPAC Name(E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine
SMILESC/C(N)=C(/C)C(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H14Cl2FN/c1-6(8(3)16)7(2)11-9(13)4-5-10(15)12(11)14/h4-5,7H,16H2,1-3H3/b8-6+
InChIKeyRVVAALUSZWUVQP-SOFGYWHQSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine?
The IUPAC name of (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine (CID 155181005) is (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine.
What is the SMILES notation for (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine?
The canonical SMILES for (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine is C/C(N)=C(/C)C(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine?
The InChIKey is RVVAALUSZWUVQP-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H14Cl2FN/c1-6(8(3)16)7(2)11-9(13)4-5-10(15)12(11)14/h4-5,7H,16H2,1-3H3/b8-6+.
What are the key properties of (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine?
(E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine has a molecular weight of 262.15 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dichloro-3-fluorophenyl)-3-methylpent-2-en-2-amine is sourced from PubChem (CID 155181005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).