2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid

C16H19BrN2O2 — CID 82785375

IUPAC2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid
SMILESCN(c1ccc(C#N)cc1Br)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H19BrN2O2/c1-19(14-6-5-12(11-18)9-13(14)17)16(10-15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,20,21)
InChIKeyKLUVHGMOFGXUBN-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.93
Rot. Bonds4

About 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid

2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid (PubChem CID 82785375) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid
PubChem CID82785375
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid
SMILESCN(c1ccc(C#N)cc1Br)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H19BrN2O2/c1-19(14-6-5-12(11-18)9-13(14)17)16(10-15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,20,21)
InChIKeyKLUVHGMOFGXUBN-UHFFFAOYSA-N
XLogP3.93
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid (CID 82785375) is 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid is CN(c1ccc(C#N)cc1Br)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid?
The InChIKey is KLUVHGMOFGXUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-19(14-6-5-12(11-18)9-13(14)17)16(10-15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,20,21).
What are the key properties of 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid?
2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid has a molecular weight of 351.24 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-cyano-N-methylanilino)cyclohexyl]acetic acid is sourced from PubChem (CID 82785375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).