2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid

C16H19ClFNO3 — CID 2738312

IUPAC2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc(F)c(Cl)c2)CCCCC1
InChIInChI=1S/C16H19ClFNO3/c17-12-8-11(4-5-13(12)18)19-14(20)9-16(10-15(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)(H,21,22)
InChIKeyQIAZRXXEOWCIJS-UHFFFAOYSA-N
MW327.78 g/mol
LogP4.23
Rot. Bonds5

About 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 2738312) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID2738312
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc(F)c(Cl)c2)CCCCC1
InChIInChI=1S/C16H19ClFNO3/c17-12-8-11(4-5-13(12)18)19-14(20)9-16(10-15(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)(H,21,22)
InChIKeyQIAZRXXEOWCIJS-UHFFFAOYSA-N
XLogP4.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid (CID 2738312) is 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)Nc2ccc(F)c(Cl)c2)CCCCC1.
What is the InChIKey of 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is QIAZRXXEOWCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c17-12-8-11(4-5-13(12)18)19-14(20)9-16(10-15(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 327.78 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 2738312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).