2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene

C14H17BrCl2 — CID 106828529

IUPAC2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene
SMILESCC1(C(Br)c2cc(Cl)ccc2Cl)CCCCC1
InChIInChI=1S/C14H17BrCl2/c1-14(7-3-2-4-8-14)13(15)11-9-10(16)5-6-12(11)17/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyOGOUQSFOWYMDIG-UHFFFAOYSA-N
MW336.10 g/mol
LogP6.40
Rot. Bonds2

About 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene

2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene (PubChem CID 106828529) has the molecular formula C14H17BrCl2 and a molecular weight of 336.10 g/mol. Its IUPAC name is 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene
PubChem CID106828529
Molecular FormulaC14H17BrCl2
Molecular Weight336.10 g/mol
Exact Mass333.99
IUPAC Name2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene
SMILESCC1(C(Br)c2cc(Cl)ccc2Cl)CCCCC1
InChIInChI=1S/C14H17BrCl2/c1-14(7-3-2-4-8-14)13(15)11-9-10(16)5-6-12(11)17/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyOGOUQSFOWYMDIG-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.10
LogP ≤ 56.40
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

(2,5-dichlorophenyl)-(1-methylcyclohexyl)methanol
CID 106828313
(2,5-dichlorophenyl)-(2-methyloxan-2-yl)methanamine
CID 80685344
1-[(2,5-dichlorophenyl)-(methylamino)methyl]-N,N-dimethylcyclohexan-1-amine
CID 79066890
[(2,5-dichlorophenyl)-(1-methylcyclopropyl)methyl]hydrazine
CID 105253423
1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106828592
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene
CID 103557765
1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 106828562
(2,5-dichlorophenyl)-(1-methoxycyclopentyl)methanol
CID 104610351
3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene
CID 106828516
6-[bromo-(1-methylcyclohexyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 106828477
1-[(2,5-dichlorophenyl)-(ethylamino)methyl]-N,N-dimethylcyclohexan-1-amine
CID 79062523
(2,5-dichlorophenyl)-(2,2-dimethylcyclopentyl)methanol
CID 107181647

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene (CID 106828529) is 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene is CC1(C(Br)c2cc(Cl)ccc2Cl)CCCCC1.
What is the InChIKey of 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene?
The InChIKey is OGOUQSFOWYMDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrCl2/c1-14(7-3-2-4-8-14)13(15)11-9-10(16)5-6-12(11)17/h5-6,9,13H,2-4,7-8H2,1H3.
What are the key properties of 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene?
2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene has a molecular weight of 336.10 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene is sourced from PubChem (CID 106828529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).