2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene

C8H8ClF — CID 142202431

IUPAC2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene
SMILESCC1=C(F)C=CCC=C1Cl
InChIInChI=1S/C8H8ClF/c1-6-7(9)4-2-3-5-8(6)10/h3-5H,2H2,1H3
InChIKeyRLXHRPSFMWAUEG-UHFFFAOYSA-N
MW158.60 g/mol
LogP3.31
Rot. Bonds

About 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene

2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene (PubChem CID 142202431) has the molecular formula C8H8ClF and a molecular weight of 158.60 g/mol. Its IUPAC name is 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene
PubChem CID142202431
Molecular FormulaC8H8ClF
Molecular Weight158.60 g/mol
Exact Mass158.03
IUPAC Name2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene
SMILESCC1=C(F)C=CCC=C1Cl
InChIInChI=1S/C8H8ClF/c1-6-7(9)4-2-3-5-8(6)10/h3-5H,2H2,1H3
InChIKeyRLXHRPSFMWAUEG-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,4-dichloro-2-methylcyclohepta-1,3,5-triene
CID 142429780
3-ethyl-4-fluorocyclohepta-1,3,5-triene
CID 123732021
1-fluoro-6-methylidenecyclohexa-1,4-diene
CID 135427159
2-cyclopenta-1,4-dien-1-ylpropane-2-thiol
CID 174414235
1-cyclopenta-1,4-dien-1-yl-2,3,4-trimethylcyclopenta-1,3-diene
CID 19977693
6-chloro-4-N-(2,7-difluorocyclohepta-1,3,6-trien-1-yl)pyrimidine-4,5-diamine
CID 139313936
4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene
CID 138618371
4-(chloromethyl)-2-fluoro-3-(2-methylbutyl)cyclohepta-1,3,5-triene
CID 170072210
4-bromo-2-methylcyclohepta-1,3,5-triene
CID 143463506
(E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol
CID 142246649
cyclopenta-1,4-dien-1-yl(methyl)silane
CID 123753309
1-cyclopenta-1,4-dien-1-yl-2,3,4,5,5-pentamethylcyclopenta-1,3-diene
CID 21226322

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene (CID 142202431) is 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene is CC1=C(F)C=CCC=C1Cl.
What is the InChIKey of 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene?
The InChIKey is RLXHRPSFMWAUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF/c1-6-7(9)4-2-3-5-8(6)10/h3-5H,2H2,1H3.
What are the key properties of 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene?
2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene has a molecular weight of 158.60 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142202431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).