4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene

C21H32ClF — CID 18610855

IUPAC4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene
SMILESCCCCCCCC1CCC(CCc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H32ClF/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-13-19-14-15-20(22)16-21(19)23/h14-18H,2-13H2,1H3
InChIKeySKGUTRGWEFXXQX-UHFFFAOYSA-N
MW338.94 g/mol
LogP7.58
Rot. Bonds9

About 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene

4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene (PubChem CID 18610855) has the molecular formula C21H32ClF and a molecular weight of 338.94 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene
PubChem CID18610855
Molecular FormulaC21H32ClF
Molecular Weight338.94 g/mol
Exact Mass338.22
IUPAC Name4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene
SMILESCCCCCCCC1CCC(CCc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H32ClF/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-13-19-14-15-20(22)16-21(19)23/h14-18H,2-13H2,1H3
InChIKeySKGUTRGWEFXXQX-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.94
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorobiphenyl
CID 16323
4,4'-Dichlorodiphenylmethane
CID 7576
1,1-Bis(4-chlorophenyl)ethylene
CID 94775
1,1-Bis(4-chlorophenyl)ethane
CID 19076
1,2-Bis(4-chlorophenyl)ethane
CID 21278
Benzene, 1-butyl-4-chloro-
CID 524314
4-Chlorocumene
CID 17493
4-Chloropentylbenzene
CID 2757748
C14H10ClF
CID 13231519
(4-Chlorophenyl)phenylmethane
CID 13253
1-Chloro-4-ethylbenzene
CID 69330
4-Chloro-alpha-methylstyrene
CID 74381

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene (CID 18610855) is 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene is CCCCCCCC1CCC(CCc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene?
The InChIKey is SKGUTRGWEFXXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClF/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-13-19-14-15-20(22)16-21(19)23/h14-18H,2-13H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene?
4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene has a molecular weight of 338.94 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[2-(4-heptylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 18610855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).