1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene

C12H14ClF3 — CID 134221942

IUPAC1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene
SMILESC/C=C/C(C1=CCC(C)C(Cl)=C1)C(F)(F)F
InChIInChI=1S/C12H14ClF3/c1-3-4-10(12(14,15)16)9-6-5-8(2)11(13)7-9/h3-4,6-8,10H,5H2,1-2H3/b4-3+
InChIKeyWESPRTCWNUQRNE-ONEGZZNKSA-N
MW250.69 g/mol
LogP4.83
Rot. Bonds2

About 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene

1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene (PubChem CID 134221942) has the molecular formula C12H14ClF3 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene
PubChem CID134221942
Molecular FormulaC12H14ClF3
Molecular Weight250.69 g/mol
Exact Mass250.07
IUPAC Name1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene
SMILESC/C=C/C(C1=CCC(C)C(Cl)=C1)C(F)(F)F
InChIInChI=1S/C12H14ClF3/c1-3-4-10(12(14,15)16)9-6-5-8(2)11(13)7-9/h3-4,6-8,10H,5H2,1-2H3/b4-3+
InChIKeyWESPRTCWNUQRNE-ONEGZZNKSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene (CID 134221942) is 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene is C/C=C/C(C1=CCC(C)C(Cl)=C1)C(F)(F)F.
What is the InChIKey of 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene?
The InChIKey is WESPRTCWNUQRNE-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14ClF3/c1-3-4-10(12(14,15)16)9-6-5-8(2)11(13)7-9/h3-4,6-8,10H,5H2,1-2H3/b4-3+.
What are the key properties of 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene?
1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene has a molecular weight of 250.69 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methyl-3-[(E)-1,1,1-trifluoropent-3-en-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 134221942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).