1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid

C14H18ClNO2 — CID 103563503

IUPAC1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(Nc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-9(2)10-7-14(8-10,13(17)18)16-12-5-3-11(15)4-6-12/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyVFBOXVJWZMYGAI-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid

1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid (PubChem CID 103563503) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
PubChem CID103563503
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(Nc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-9(2)10-7-14(8-10,13(17)18)16-12-5-3-11(15)4-6-12/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyVFBOXVJWZMYGAI-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid (CID 103563503) is 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid is CC(C)C1CC(Nc2ccc(Cl)cc2)(C(=O)O)C1.
What is the InChIKey of 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The InChIKey is VFBOXVJWZMYGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9(2)10-7-14(8-10,13(17)18)16-12-5-3-11(15)4-6-12/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid?
1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid has a molecular weight of 267.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 103563503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).