1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene

C18H25Cl2F — CID 66034851

IUPAC1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
SMILESCCCCC1CCC(CCl)(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H25Cl2F/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-16(21)11-17(15)20/h5-6,11,14H,2-4,7-10,12-13H2,1H3
InChIKeyGVYRCWJSEHXQKY-UHFFFAOYSA-N
MW331.30 g/mol
LogP6.63
Rot. Bonds6

About 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene

1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene (PubChem CID 66034851) has the molecular formula C18H25Cl2F and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
PubChem CID66034851
Molecular FormulaC18H25Cl2F
Molecular Weight331.30 g/mol
Exact Mass330.13
IUPAC Name1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
SMILESCCCCC1CCC(CCl)(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H25Cl2F/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-16(21)11-17(15)20/h5-6,11,14H,2-4,7-10,12-13H2,1H3
InChIKeyGVYRCWJSEHXQKY-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.30
LogP ≤ 56.63
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-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene (CID 66034851) is 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene is CCCCC1CCC(CCl)(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene?
The InChIKey is GVYRCWJSEHXQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2F/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-16(21)11-17(15)20/h5-6,11,14H,2-4,7-10,12-13H2,1H3.
What are the key properties of 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene?
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene has a molecular weight of 331.30 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 66034851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).