1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene

C28H38ClF — CID 174383319

IUPAC1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene
SMILESCCC1CCC(CCC2CCC(C3(Cl)C=CC(c4ccccc4F)=CC3)CC2)CC1
InChIInChI=1S/C28H38ClF/c1-2-21-7-9-22(10-8-21)11-12-23-13-15-25(16-14-23)28(29)19-17-24(18-20-28)26-5-3-4-6-27(26)30/h3-6,17-19,21-23,25H,2,7-16,20H2,1H3
InChIKeyJNXZMWKQVFTVDK-UHFFFAOYSA-N
MW429.06 g/mol
LogP8.95
Rot. Bonds6

About 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene

1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene (PubChem CID 174383319) has the molecular formula C28H38ClF and a molecular weight of 429.06 g/mol. Its IUPAC name is 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene
PubChem CID174383319
Molecular FormulaC28H38ClF
Molecular Weight429.06 g/mol
Exact Mass428.26
IUPAC Name1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene
SMILESCCC1CCC(CCC2CCC(C3(Cl)C=CC(c4ccccc4F)=CC3)CC2)CC1
InChIInChI=1S/C28H38ClF/c1-2-21-7-9-22(10-8-21)11-12-23-13-15-25(16-14-23)28(29)19-17-24(18-20-28)26-5-3-4-6-27(26)30/h3-6,17-19,21-23,25H,2,7-16,20H2,1H3
InChIKeyJNXZMWKQVFTVDK-UHFFFAOYSA-N
XLogP8.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.06
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene?
The IUPAC name of 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene (CID 174383319) is 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene?
The canonical SMILES for 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene is CCC1CCC(CCC2CCC(C3(Cl)C=CC(c4ccccc4F)=CC3)CC2)CC1.
What is the InChIKey of 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene?
The InChIKey is JNXZMWKQVFTVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClF/c1-2-21-7-9-22(10-8-21)11-12-23-13-15-25(16-14-23)28(29)19-17-24(18-20-28)26-5-3-4-6-27(26)30/h3-6,17-19,21-23,25H,2,7-16,20H2,1H3.
What are the key properties of 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene?
1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene has a molecular weight of 429.06 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene is sourced from PubChem (CID 174383319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).