(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol

C16H23BrO — CID 115807244

IUPAC(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol
SMILESCCC1CCC(C(O)c2cc(C)cc(Br)c2)CC1
InChIInChI=1S/C16H23BrO/c1-3-12-4-6-13(7-5-12)16(18)14-8-11(2)9-15(17)10-14/h8-10,12-13,16,18H,3-7H2,1-2H3
InChIKeyDUFSBYKJBJZHMY-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.01
Rot. Bonds3

About (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol

(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol (PubChem CID 115807244) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol
PubChem CID115807244
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol
SMILESCCC1CCC(C(O)c2cc(C)cc(Br)c2)CC1
InChIInChI=1S/C16H23BrO/c1-3-12-4-6-13(7-5-12)16(18)14-8-11(2)9-15(17)10-14/h8-10,12-13,16,18H,3-7H2,1-2H3
InChIKeyDUFSBYKJBJZHMY-UHFFFAOYSA-N
XLogP5.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol?
The IUPAC name of (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol (CID 115807244) is (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol?
The canonical SMILES for (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol is CCC1CCC(C(O)c2cc(C)cc(Br)c2)CC1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol?
The InChIKey is DUFSBYKJBJZHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-3-12-4-6-13(7-5-12)16(18)14-8-11(2)9-15(17)10-14/h8-10,12-13,16,18H,3-7H2,1-2H3.
What are the key properties of (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol?
(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol has a molecular weight of 311.26 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methanol is sourced from PubChem (CID 115807244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).