2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene

C10H14ClF — CID 89168213

IUPAC2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(Cl)=C([C@H](C)F)C(C)C1
InChIInChI=1S/C10H14ClF/c1-6-4-7(2)10(8(3)12)9(11)5-6/h5,7-8H,4H2,1-3H3/t7?,8-/m0/s1
InChIKeyXHXLGTLWFHPBPJ-MQWKRIRWSA-N
MW188.67 g/mol
LogP3.82
Rot. Bonds1

About 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene

2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene (PubChem CID 89168213) has the molecular formula C10H14ClF and a molecular weight of 188.67 g/mol. Its IUPAC name is 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene
PubChem CID89168213
Molecular FormulaC10H14ClF
Molecular Weight188.67 g/mol
Exact Mass188.08
IUPAC Name2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(Cl)=C([C@H](C)F)C(C)C1
InChIInChI=1S/C10H14ClF/c1-6-4-7(2)10(8(3)12)9(11)5-6/h5,7-8H,4H2,1-3H3/t7?,8-/m0/s1
InChIKeyXHXLGTLWFHPBPJ-MQWKRIRWSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.67
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,5-Dimethyl-3-methylene-1-cyclohexene
CID 20470160
(4R,6S)-6-fluoro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 134850854
(4R,6R)-6-fluoro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 134850967
6-Fluoro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 134969062
3-Fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 22253897
2-Chloro-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 67518524
(5S)-3-chloro-6-methyl-5-prop-2-enyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 68216635
(5S)-3-chloro-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 68330585
4-Chloro-5-fluoro-1,5-dimethylcyclohexa-1,3-diene
CID 68396100
5-Ethyl-2-fluoro-1-methylcyclohexa-1,3-diene
CID 69945332
6-Chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 70355974
(6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene
CID 71070346

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene (CID 89168213) is 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene is CC1=CC(Cl)=C([C@H](C)F)C(C)C1.
What is the InChIKey of 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene?
The InChIKey is XHXLGTLWFHPBPJ-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H14ClF/c1-6-4-7(2)10(8(3)12)9(11)5-6/h5,7-8H,4H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene?
2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene has a molecular weight of 188.67 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1S)-1-fluoroethyl]-4,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 89168213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).