(1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine

C9H15ClFN — CID 139340918

IUPAC(1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine
SMILESCC/C(F)=C/C(Cl)=C\NC(C)C
InChIInChI=1S/C9H15ClFN/c1-4-9(11)5-8(10)6-12-7(2)3/h5-7,12H,4H2,1-3H3/b8-6+,9-5-
InChIKeyRIIGRAJBYALCKY-JXCGNHFNSA-N
MW191.68 g/mol
LogP3.33
Rot. Bonds4

About (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine

(1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine (PubChem CID 139340918) has the molecular formula C9H15ClFN and a molecular weight of 191.68 g/mol. Its IUPAC name is (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine
PubChem CID139340918
Molecular FormulaC9H15ClFN
Molecular Weight191.68 g/mol
Exact Mass191.09
IUPAC Name(1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine
SMILESCC/C(F)=C/C(Cl)=C\NC(C)C
InChIInChI=1S/C9H15ClFN/c1-4-9(11)5-8(10)6-12-7(2)3/h5-7,12H,4H2,1-3H3/b8-6+,9-5-
InChIKeyRIIGRAJBYALCKY-JXCGNHFNSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.68
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine?
The IUPAC name of (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine (CID 139340918) is (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine.
What is the SMILES notation for (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine?
The canonical SMILES for (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine is CC/C(F)=C/C(Cl)=C\NC(C)C.
What is the InChIKey of (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine?
The InChIKey is RIIGRAJBYALCKY-JXCGNHFNSA-N. The full InChI is InChI=1S/C9H15ClFN/c1-4-9(11)5-8(10)6-12-7(2)3/h5-7,12H,4H2,1-3H3/b8-6+,9-5-.
What are the key properties of (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine?
(1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine has a molecular weight of 191.68 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-chloro-4-fluoro-N-propan-2-ylhexa-1,3-dien-1-amine is sourced from PubChem (CID 139340918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).