(1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene

C14H18ClF3 — CID 143335209

IUPAC(1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene
SMILESCC1(C)/C=C\C(C)(Cl)/C=C\C(C)(C(F)(F)F)/C=C\1
InChIInChI=1S/C14H18ClF3/c1-11(2)5-7-12(3,14(16,17)18)8-10-13(4,15)9-6-11/h5-10H,1-4H3/b7-5-,9-6-,10-8-
InChIKeyVIVKHGAUHJJNQR-YWGRQKLNSA-N
MW278.75 g/mol
LogP5.26
Rot. Bonds

About (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene

(1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene (PubChem CID 143335209) has the molecular formula C14H18ClF3 and a molecular weight of 278.75 g/mol. Its IUPAC name is (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene.

Molecular Properties

Compound Name(1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene
PubChem CID143335209
Molecular FormulaC14H18ClF3
Molecular Weight278.75 g/mol
Exact Mass278.10
IUPAC Name(1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene
SMILESCC1(C)/C=C\C(C)(Cl)/C=C\C(C)(C(F)(F)F)/C=C\1
InChIInChI=1S/C14H18ClF3/c1-11(2)5-7-12(3,14(16,17)18)8-10-13(4,15)9-6-11/h5-10H,1-4H3/b7-5-,9-6-,10-8-
InChIKeyVIVKHGAUHJJNQR-YWGRQKLNSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.75
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene?
The IUPAC name of (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene (CID 143335209) is (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene.
What is the SMILES notation for (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene?
The canonical SMILES for (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene is CC1(C)/C=C\C(C)(Cl)/C=C\C(C)(C(F)(F)F)/C=C\1.
What is the InChIKey of (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene?
The InChIKey is VIVKHGAUHJJNQR-YWGRQKLNSA-N. The full InChI is InChI=1S/C14H18ClF3/c1-11(2)5-7-12(3,14(16,17)18)8-10-13(4,15)9-6-11/h5-10H,1-4H3/b7-5-,9-6-,10-8-.
What are the key properties of (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene?
(1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene has a molecular weight of 278.75 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,7Z)-3-chloro-3,6,6,9-tetramethyl-9-(trifluoromethyl)cyclonona-1,4,7-triene is sourced from PubChem (CID 143335209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).