4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene

C16H21Cl2F — CID 114857916

IUPAC4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene
SMILESCCCC1CCC(Cl)C(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H21Cl2F/c1-2-3-11-4-7-15(18)13(8-11)9-12-5-6-14(17)10-16(12)19/h5-6,10-11,13,15H,2-4,7-9H2,1H3
InChIKeyROZXTOZDNCBTHZ-UHFFFAOYSA-N
MW303.25 g/mol
LogP5.85
Rot. Bonds4

About 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene

4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene (PubChem CID 114857916) has the molecular formula C16H21Cl2F and a molecular weight of 303.25 g/mol. Its IUPAC name is 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene
PubChem CID114857916
Molecular FormulaC16H21Cl2F
Molecular Weight303.25 g/mol
Exact Mass302.10
IUPAC Name4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene
SMILESCCCC1CCC(Cl)C(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H21Cl2F/c1-2-3-11-4-7-15(18)13(8-11)9-12-5-6-14(17)10-16(12)19/h5-6,10-11,13,15H,2-4,7-9H2,1H3
InChIKeyROZXTOZDNCBTHZ-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.25
LogP ≤ 55.85
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-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene
CID 114857917
4-chloro-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 114857906
1,4-dichloro-2-[(2-chloro-5-ethylcyclohexyl)methyl]benzene
CID 65321163
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544
N-[[2-[(4-chloro-2-fluorophenyl)methyl]-4-ethylcyclohexyl]methyl]ethanamine
CID 114862740
2,4-dichloro-1-[(2-chloro-5-methylcyclohexyl)methyl]benzene
CID 63461138
1-[(2-chloro-5-propylcyclohexyl)methyl]-4-iodobenzene
CID 65476334
1-[(4-chloro-2-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114853406
2-[(2-chloro-5-fluorophenyl)methyl]-4-propylcyclohexan-1-ol
CID 102619664
1-chloro-4-[(2-chloro-5-ethylcyclohexyl)methyl]benzene
CID 63461866
N-[[2-[(4-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 114862675
1-chloro-2-[(2-chloro-5-propylcyclohexyl)methyl]-3-nitrobenzene
CID 63747195

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene?
The IUPAC name of 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene (CID 114857916) is 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene is CCCC1CCC(Cl)C(Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene?
The InChIKey is ROZXTOZDNCBTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2F/c1-2-3-11-4-7-15(18)13(8-11)9-12-5-6-14(17)10-16(12)19/h5-6,10-11,13,15H,2-4,7-9H2,1H3.
What are the key properties of 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene?
4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene has a molecular weight of 303.25 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 114857916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).