1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene

C17H23Cl2F — CID 114857917

IUPAC1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C17H23Cl2F/c1-17(2,3)13-5-7-15(19)12(9-13)8-11-4-6-14(18)10-16(11)20/h4,6,10,12-13,15H,5,7-9H2,1-3H3
InChIKeyJSVDHLCAYAVELU-UHFFFAOYSA-N
MW317.28 g/mol
LogP6.09
Rot. Bonds2

About 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene

1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene (PubChem CID 114857917) has the molecular formula C17H23Cl2F and a molecular weight of 317.28 g/mol. Its IUPAC name is 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene
PubChem CID114857917
Molecular FormulaC17H23Cl2F
Molecular Weight317.28 g/mol
Exact Mass316.12
IUPAC Name1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C17H23Cl2F/c1-17(2,3)13-5-7-15(19)12(9-13)8-11-4-6-14(18)10-16(11)20/h4,6,10,12-13,15H,5,7-9H2,1-3H3
InChIKeyJSVDHLCAYAVELU-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.28
LogP ≤ 56.09
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

4-chloro-1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluorobenzene
CID 114857916
4-chloro-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 114857906
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 63459697
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene
CID 105407750
1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
CID 63459518
2,4-dichloro-1-[(2-chloro-5-methylcyclohexyl)methyl]benzene
CID 63461138
2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene
CID 63470899
1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
CID 63459699
3-[(4-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 114860029
3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine
CID 106468971
N-[[2-[(4-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 114862675
1-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene
CID 64908376

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene (CID 114857917) is 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene is CC(C)(C)C1CCC(Cl)C(Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene?
The InChIKey is JSVDHLCAYAVELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2F/c1-17(2,3)13-5-7-15(19)12(9-13)8-11-4-6-14(18)10-16(11)20/h4,6,10,12-13,15H,5,7-9H2,1-3H3.
What are the key properties of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene?
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene has a molecular weight of 317.28 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 114857917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).