1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C8H5ClF6 — CID 23123762

IUPAC1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(Cl)=C1
InChIInChI=1S/C8H5ClF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-2,5H,3H2
InChIKeyLSWKXRLCABLKTG-UHFFFAOYSA-N
MW250.57 g/mol
LogP4.18
Rot. Bonds

About 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene

1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 23123762) has the molecular formula C8H5ClF6 and a molecular weight of 250.57 g/mol. Its IUPAC name is 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID23123762
Molecular FormulaC8H5ClF6
Molecular Weight250.57 g/mol
Exact Mass250.00
IUPAC Name1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(Cl)=C1
InChIInChI=1S/C8H5ClF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-2,5H,3H2
InChIKeyLSWKXRLCABLKTG-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,4-Dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 137797114
1-Chloro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695900
1-Chloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695908
5-Chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 19800492
1-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22041196
1,2-Dichloro-4,6-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 22498003
3-(Chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 89127657
1-Chloro-5-fluoro-3,6-dimethylcyclohexa-1,3-diene
CID 90814976
1-Chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 91343165
1-Chloro-4,6-difluoro-5-methylcyclohexa-1,3-diene
CID 123427257
1,3-Dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
CID 123892654
(3E,5Z)-4-chloro-3-methyl-5-propan-2-yl-2-(trifluoromethyl)hepta-1,3,5-triene
CID 126661214

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 23123762) is 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC(C(F)(F)F)CC(Cl)=C1.
What is the InChIKey of 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is LSWKXRLCABLKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-2,5H,3H2.
What are the key properties of 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 250.57 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 23123762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).