5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene

C11H16ClF — CID 134316621

IUPAC5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene
SMILESCC(CCF)C1=CCC(CCl)C=C1
InChIInChI=1S/C11H16ClF/c1-9(6-7-13)11-4-2-10(8-12)3-5-11/h2,4-5,9-10H,3,6-8H2,1H3
InChIKeySJMYKCHSZCKUMX-UHFFFAOYSA-N
MW202.70 g/mol
LogP3.72
Rot. Bonds4

About 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene

5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene (PubChem CID 134316621) has the molecular formula C11H16ClF and a molecular weight of 202.70 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene
PubChem CID134316621
Molecular FormulaC11H16ClF
Molecular Weight202.70 g/mol
Exact Mass202.09
IUPAC Name5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene
SMILESCC(CCF)C1=CCC(CCl)C=C1
InChIInChI=1S/C11H16ClF/c1-9(6-7-13)11-4-2-10(8-12)3-5-11/h2,4-5,9-10H,3,6-8H2,1H3
InChIKeySJMYKCHSZCKUMX-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.70
LogP ≤ 53.72
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

5-Chloro-6-ethyl-1-fluorocyclohexa-1,3-diene
CID 20777183
9-Chloro-7,16-difluorotricyclo[10.4.0.03,8]hexadeca-1(12),2,4,6,10,13-hexaene
CID 54547923
6-Chloro-2-fluoro-5-propylcyclohexa-1,3-diene
CID 66612589
5-Chloro-6-fluoro-1,4-dimethylcyclohexa-1,3-diene
CID 68010480
5-Chloro-3-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 68102316
1-Chloro-5-ethyl-2-fluorocyclohexa-1,3-diene
CID 69946131
6-Chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 70355974
1-(2-Chloro-ethyl)-4-fluorophenyl hydrochloride
CID 86673105
(2Z,10Z)-9-chloro-7,16-difluorotricyclo[10.4.0.03,8]hexadeca-1(12),2,4,6,10,13-hexaene
CID 88679861
(6R)-2,6-dichloro-5-ethyl-1-fluorocyclohexa-1,3-diene
CID 89189799
5-Chloro-1-fluoro-4,5-dimethylcyclohexa-1,3-diene
CID 89289142
5-Chloro-2-fluoro-1-methylcyclohexa-1,3-diene
CID 89311761

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene (CID 134316621) is 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene is CC(CCF)C1=CCC(CCl)C=C1.
What is the InChIKey of 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene?
The InChIKey is SJMYKCHSZCKUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF/c1-9(6-7-13)11-4-2-10(8-12)3-5-11/h2,4-5,9-10H,3,6-8H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene?
5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene has a molecular weight of 202.70 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-fluorobutan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 134316621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).