1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene

C14H11Cl2F3 — CID 173052202

IUPAC1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1CC1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C14H11Cl2F3/c15-11-5-3-7-13(16,9-11)8-10-4-1-2-6-12(10)14(17,18)19/h1-7H,8-9H2
InChIKeySPFVYIVMYWDUQS-UHFFFAOYSA-N
MW307.14 g/mol
LogP5.31
Rot. Bonds2

About 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene

1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene (PubChem CID 173052202) has the molecular formula C14H11Cl2F3 and a molecular weight of 307.14 g/mol. Its IUPAC name is 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene
PubChem CID173052202
Molecular FormulaC14H11Cl2F3
Molecular Weight307.14 g/mol
Exact Mass306.02
IUPAC Name1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1CC1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C14H11Cl2F3/c15-11-5-3-7-13(16,9-11)8-10-4-1-2-6-12(10)14(17,18)19/h1-7H,8-9H2
InChIKeySPFVYIVMYWDUQS-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.14
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
2,4,4-trimethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine
CID 117228283
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-diamine
CID 143492543
(2R)-2-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 124570457
2-[[2-(trifluoromethyl)phenyl]methyl]benzaldehyde
CID 54199632
3-[[2-(trifluoromethyl)phenyl]methyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171964084
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
2-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 104688281
5-chloro-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43385725
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
1-chloro-2-(trifluoromethyl)benzene
CID 6921

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene (CID 173052202) is 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene is FC(F)(F)c1ccccc1CC1(Cl)C=CC=C(Cl)C1.
What is the InChIKey of 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene?
The InChIKey is SPFVYIVMYWDUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3/c15-11-5-3-7-13(16,9-11)8-10-4-1-2-6-12(10)14(17,18)19/h1-7H,8-9H2.
What are the key properties of 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene?
1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene has a molecular weight of 307.14 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 173052202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).