2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile

C17H21BrClNO — CID 43292672

IUPAC2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(Oc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C17H21BrClNO/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(18)9-14(15)19/h6-7,9,11-12,16H,4-5,8H2,1-3H3
InChIKeyKYLWPCRQDSEHPO-UHFFFAOYSA-N
MW370.72 g/mol
LogP5.84
Rot. Bonds2

About 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile

2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile (PubChem CID 43292672) has the molecular formula C17H21BrClNO and a molecular weight of 370.72 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile
PubChem CID43292672
Molecular FormulaC17H21BrClNO
Molecular Weight370.72 g/mol
Exact Mass369.05
IUPAC Name2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(Oc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C17H21BrClNO/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(18)9-14(15)19/h6-7,9,11-12,16H,4-5,8H2,1-3H3
InChIKeyKYLWPCRQDSEHPO-UHFFFAOYSA-N
XLogP5.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.72
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile (CID 43292672) is 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(Oc2ccc(Br)cc2Cl)C1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile?
The InChIKey is KYLWPCRQDSEHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNO/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(18)9-14(15)19/h6-7,9,11-12,16H,4-5,8H2,1-3H3.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile?
2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile has a molecular weight of 370.72 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-4-tert-butylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43292672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).