1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene

C17H23ClF2 — CID 105407750

IUPAC1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H23ClF2/c1-17(2,3)13-4-5-16(18)12(9-13)6-11-7-14(19)10-15(20)8-11/h7-8,10,12-13,16H,4-6,9H2,1-3H3
InChIKeyKTDQKGJZFGSIES-UHFFFAOYSA-N
MW300.82 g/mol
LogP5.58
Rot. Bonds2

About 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene

1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene (PubChem CID 105407750) has the molecular formula C17H23ClF2 and a molecular weight of 300.82 g/mol. Its IUPAC name is 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene
PubChem CID105407750
Molecular FormulaC17H23ClF2
Molecular Weight300.82 g/mol
Exact Mass300.15
IUPAC Name1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H23ClF2/c1-17(2,3)13-4-5-16(18)12(9-13)6-11-7-14(19)10-15(20)8-11/h7-8,10,12-13,16H,4-6,9H2,1-3H3
InChIKeyKTDQKGJZFGSIES-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.82
LogP ≤ 55.58
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-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene?
The IUPAC name of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene (CID 105407750) is 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene is CC(C)(C)C1CCC(Cl)C(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene?
The InChIKey is KTDQKGJZFGSIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2/c1-17(2,3)13-4-5-16(18)12(9-13)6-11-7-14(19)10-15(20)8-11/h7-8,10,12-13,16H,4-6,9H2,1-3H3.
What are the key properties of 1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene?
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene has a molecular weight of 300.82 g/mol, XLogP of 5.58, 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]-3,5-difluorobenzene is sourced from PubChem (CID 105407750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).