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

C18H25Cl2F — CID 103042014

IUPAC4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
SMILESCCCCC1CCC(CCl)(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H25Cl2F/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-17(21)16(20)11-15/h5-6,11,14H,2-4,7-10,12-13H2,1H3
InChIKeyWXVDRTKSVWYXEX-UHFFFAOYSA-N
MW331.30 g/mol
LogP6.63
Rot. Bonds6

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

4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene (PubChem CID 103042014) has the molecular formula C18H25Cl2F and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
PubChem CID103042014
Molecular FormulaC18H25Cl2F
Molecular Weight331.30 g/mol
Exact Mass330.13
IUPAC Name4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
SMILESCCCCC1CCC(CCl)(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H25Cl2F/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-17(21)16(20)11-15/h5-6,11,14H,2-4,7-10,12-13H2,1H3
InChIKeyWXVDRTKSVWYXEX-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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Related Compounds

1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
CID 66034851
[4-butyl-1-[(3,4-difluorophenyl)methyl]cyclohexyl]methanamine
CID 82925896
2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
CID 103042016
1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
CID 79698209
3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
CID 103042099
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 103039036
4-butyl-1-[(5-chloro-2-fluorophenyl)methyl]cyclohexan-1-amine
CID 103050990
1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene
CID 66050829
1,2-dichloro-4-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66033323
4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol
CID 66026724

Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene (CID 103042014) is 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene is CCCCC1CCC(CCl)(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene?
The InChIKey is WXVDRTKSVWYXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2F/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-17(21)16(20)11-15/h5-6,11,14H,2-4,7-10,12-13H2,1H3.
What are the key properties of 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene?
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-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 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene is sourced from PubChem (CID 103042014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).