1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile

C17H22BrNO — CID 65403270

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrNO/c1-2-14-4-3-9-17(12-14,13-19)10-11-20-16-7-5-15(18)6-8-16/h5-8,14H,2-4,9-12H2,1H3
InChIKeyVJTHLNZANRKBBP-UHFFFAOYSA-N
MW336.27 g/mol
LogP5.33
Rot. Bonds5

About 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile

1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile (PubChem CID 65403270) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile
PubChem CID65403270
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrNO/c1-2-14-4-3-9-17(12-14,13-19)10-11-20-16-7-5-15(18)6-8-16/h5-8,14H,2-4,9-12H2,1H3
InChIKeyVJTHLNZANRKBBP-UHFFFAOYSA-N
XLogP5.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.27
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile
CID 65414927
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873
3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile
CID 65393555
3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
CID 65491972
[1-[2-(4-bromophenoxy)ethyl]-4-ethylcyclohexyl]methanamine
CID 65393492
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769
3-ethyl-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carbonitrile
CID 103017320
2-[2-(4-bromophenoxy)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65394608
1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
CID 19800756
1-[2-(3-bromophenoxy)ethyl]cyclopentane-1-carbonitrile
CID 65376174
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023
1-(2-phenoxyethyl)cycloheptane-1-carbonitrile
CID 65389721

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile (CID 65403270) is 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile is CCC1CCCC(C#N)(CCOc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile?
The InChIKey is VJTHLNZANRKBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-2-14-4-3-9-17(12-14,13-19)10-11-20-16-7-5-15(18)6-8-16/h5-8,14H,2-4,9-12H2,1H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile?
1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile has a molecular weight of 336.27 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65403270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).