2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid

C16H20BrNO3 — CID 4047712

IUPAC2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C16H20BrNO3/c17-12-4-6-13(7-5-12)18-14(19)10-16(11-15(20)21)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21)
InChIKeyMVAGRHHBFPXMCX-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.20
Rot. Bonds5

About 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 4047712) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID4047712
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C16H20BrNO3/c17-12-4-6-13(7-5-12)18-14(19)10-16(11-15(20)21)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21)
InChIKeyMVAGRHHBFPXMCX-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid (CID 4047712) is 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)Nc2ccc(Br)cc2)CCCCC1.
What is the InChIKey of 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is MVAGRHHBFPXMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-12-4-6-13(7-5-12)18-14(19)10-16(11-15(20)21)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 354.24 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 4047712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).