1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene

C18H25BrF2 — CID 79725017

IUPAC1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Br)C2CCC(C(C)(C)C)CC2)c(F)cc1F
InChIInChI=1S/C18H25BrF2/c1-11-9-14(16(21)10-15(11)20)17(19)12-5-7-13(8-6-12)18(2,3)4/h9-10,12-13,17H,5-8H2,1-4H3
InChIKeyAVNSVBIBWROUIT-UHFFFAOYSA-N
MW359.30 g/mol
LogP6.56
Rot. Bonds2

About 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene

1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene (PubChem CID 79725017) has the molecular formula C18H25BrF2 and a molecular weight of 359.30 g/mol. Its IUPAC name is 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
PubChem CID79725017
Molecular FormulaC18H25BrF2
Molecular Weight359.30 g/mol
Exact Mass358.11
IUPAC Name1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Br)C2CCC(C(C)(C)C)CC2)c(F)cc1F
InChIInChI=1S/C18H25BrF2/c1-11-9-14(16(21)10-15(11)20)17(19)12-5-7-13(8-6-12)18(2,3)4/h9-10,12-13,17H,5-8H2,1-4H3
InChIKeyAVNSVBIBWROUIT-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.30
LogP ≤ 56.56
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-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
CID 105400029
1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene
CID 81474291
(4-tert-butylcyclohexyl)-(2-chloro-4-fluoro-5-methylphenyl)methanol
CID 81050009
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
1-(1-bromo-2-cyclopentylethyl)-2,4-difluoro-5-methylbenzene
CID 79730955
N-[2-cyclobutyl-1-(2,4-difluoro-5-methylphenyl)ethyl]propan-2-amine
CID 103163213
(4-tert-butylcyclohexyl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881648
1-[bromo-(2-methylcyclopentyl)methyl]-2,5-difluoro-4-methylbenzene
CID 107182501
1-[bromo(cyclopropyl)methyl]-2-fluorobenzene
CID 174663726
[(4-tert-butylcyclohexyl)-(2,4-difluorophenyl)methyl]hydrazine
CID 105232729
N-[2-cyclohexyl-1-(2,4-difluoro-5-methylphenyl)ethyl]propan-2-amine
CID 79726318
1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,4-difluoro-5-methylbenzene
CID 103310756

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene (CID 79725017) is 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene is Cc1cc(C(Br)C2CCC(C(C)(C)C)CC2)c(F)cc1F.
What is the InChIKey of 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is AVNSVBIBWROUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrF2/c1-11-9-14(16(21)10-15(11)20)17(19)12-5-7-13(8-6-12)18(2,3)4/h9-10,12-13,17H,5-8H2,1-4H3.
What are the key properties of 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene?
1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene has a molecular weight of 359.30 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 79725017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).