3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane

C13H23BrCl2O — CID 114773351

IUPAC3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane
SMILESCC1CC(OC(CCl)C(Br)CCl)CC(C)(C)C1
InChIInChI=1S/C13H23BrCl2O/c1-9-4-10(6-13(2,3)5-9)17-12(8-16)11(14)7-15/h9-12H,4-8H2,1-3H3
InChIKeyNQTDJCMTMNRPOF-UHFFFAOYSA-N
MW346.14 g/mol
LogP4.83
Rot. Bonds5

About 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane

3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane (PubChem CID 114773351) has the molecular formula C13H23BrCl2O and a molecular weight of 346.14 g/mol. Its IUPAC name is 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane
PubChem CID114773351
Molecular FormulaC13H23BrCl2O
Molecular Weight346.14 g/mol
Exact Mass344.03
IUPAC Name3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane
SMILESCC1CC(OC(CCl)C(Br)CCl)CC(C)(C)C1
InChIInChI=1S/C13H23BrCl2O/c1-9-4-10(6-13(2,3)5-9)17-12(8-16)11(14)7-15/h9-12H,4-8H2,1-3H3
InChIKeyNQTDJCMTMNRPOF-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine
CID 62457350
3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
CID 64899608
3-methyl-N-propan-2-yl-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine
CID 63492137
N-ethyl-3-methyl-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine
CID 62456955
N-[3-methyl-2-(3,3,5-trimethylcyclohexyl)oxybutyl]cyclopropanamine
CID 63492299
4-(3,3,5-trimethylcyclohexyl)oxypentan-2-amine
CID 64708543
3-methoxy-2-(3,3,5-trimethylcyclohexyl)oxypropan-1-amine
CID 103227873
N-methyl-2-(3,3,5-trimethylcyclohexyl)oxypentan-1-amine
CID 83044629
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane
CID 103066019
3-(3,3,5-trimethylcyclohexyl)oxycyclobutan-1-ol
CID 66368346
3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane
CID 43165211

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane?
The IUPAC name of 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane (CID 114773351) is 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane?
The canonical SMILES for 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane is CC1CC(OC(CCl)C(Br)CCl)CC(C)(C)C1.
What is the InChIKey of 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane?
The InChIKey is NQTDJCMTMNRPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrCl2O/c1-9-4-10(6-13(2,3)5-9)17-12(8-16)11(14)7-15/h9-12H,4-8H2,1-3H3.
What are the key properties of 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane?
3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane has a molecular weight of 346.14 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,4-dichlorobutan-2-yl)oxy-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 114773351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).