(3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene

C9H12ClF — CID 177319835

IUPAC(3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene
SMILESC=C(F)/C=C(\C(=C)Cl)C(C)C
InChIInChI=1S/C9H12ClF/c1-6(2)9(8(4)10)5-7(3)11/h5-6H,3-4H2,1-2H3/b9-5-
InChIKeyQCCFLTPXOHLYKK-UITAMQMPSA-N
MW174.65 g/mol
LogP3.80
Rot. Bonds3

About (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene

(3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene (PubChem CID 177319835) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene
PubChem CID177319835
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name(3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene
SMILESC=C(F)/C=C(\C(=C)Cl)C(C)C
InChIInChI=1S/C9H12ClF/c1-6(2)9(8(4)10)5-7(3)11/h5-6H,3-4H2,1-2H3/b9-5-
InChIKeyQCCFLTPXOHLYKK-UITAMQMPSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene?
The IUPAC name of (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene (CID 177319835) is (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene is C=C(F)/C=C(\C(=C)Cl)C(C)C.
What is the InChIKey of (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene?
The InChIKey is QCCFLTPXOHLYKK-UITAMQMPSA-N. The full InChI is InChI=1S/C9H12ClF/c1-6(2)9(8(4)10)5-7(3)11/h5-6H,3-4H2,1-2H3/b9-5-.
What are the key properties of (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene?
(3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene has a molecular weight of 174.65 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-chloro-5-fluoro-3-propan-2-ylhexa-1,3,5-triene is sourced from PubChem (CID 177319835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).