2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride

C15H12Cl3FO — CID 174712029

IUPAC2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride
SMILESCC1(Cl)C=CC(c2ccccc2)=CC1(F)C(Cl)C(=O)Cl
InChIInChI=1S/C15H12Cl3FO/c1-14(18)8-7-11(10-5-3-2-4-6-10)9-15(14,19)12(16)13(17)20/h2-9,12H,1H3
InChIKeyLGXWOAVPPNYJPN-UHFFFAOYSA-N
MW333.62 g/mol
LogP4.72
Rot. Bonds3

About 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride

2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride (PubChem CID 174712029) has the molecular formula C15H12Cl3FO and a molecular weight of 333.62 g/mol. Its IUPAC name is 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride.

Molecular Properties

Compound Name2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride
PubChem CID174712029
Molecular FormulaC15H12Cl3FO
Molecular Weight333.62 g/mol
Exact Mass331.99
IUPAC Name2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride
SMILESCC1(Cl)C=CC(c2ccccc2)=CC1(F)C(Cl)C(=O)Cl
InChIInChI=1S/C15H12Cl3FO/c1-14(18)8-7-11(10-5-3-2-4-6-10)9-15(14,19)12(16)13(17)20/h2-9,12H,1H3
InChIKeyLGXWOAVPPNYJPN-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991641
2-(6-chloro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 174698946
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991470
6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 126737103
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
6,6-dichloro-2-phenyl-5-propan-2-ylidenecyclohexa-1,3-diene
CID 174373438
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate
CID 154191057
4,6,6-triphenylcyclohexa-2,4-diene-1,1-diol
CID 23514239
1-methyl-4-phenylcyclohepta-2,4,6-trien-1-ol
CID 145162638

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride?
The IUPAC name of 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride (CID 174712029) is 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride.
What is the SMILES notation for 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride?
The canonical SMILES for 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride is CC1(Cl)C=CC(c2ccccc2)=CC1(F)C(Cl)C(=O)Cl.
What is the InChIKey of 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride?
The InChIKey is LGXWOAVPPNYJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3FO/c1-14(18)8-7-11(10-5-3-2-4-6-10)9-15(14,19)12(16)13(17)20/h2-9,12H,1H3.
What are the key properties of 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride?
2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride has a molecular weight of 333.62 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(6-chloro-1-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetyl chloride is sourced from PubChem (CID 174712029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).