3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile

C17H14ClFN2 — CID 64904847

IUPAC3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CC(Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H14ClFN2/c18-15-7-6-13(8-16(15)19)21-14-9-17(10-14,11-20)12-4-2-1-3-5-12/h1-8,14,21H,9-10H2
InChIKeyDYHZWJMUPCTKKE-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.51
Rot. Bonds3

About 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile

3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64904847) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID64904847
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CC(Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H14ClFN2/c18-15-7-6-13(8-16(15)19)21-14-9-17(10-14,11-20)12-4-2-1-3-5-12/h1-8,14,21H,9-10H2
InChIKeyDYHZWJMUPCTKKE-UHFFFAOYSA-N
XLogP4.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile (CID 64904847) is 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile is N#CC1(c2ccccc2)CC(Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is DYHZWJMUPCTKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-15-7-6-13(8-16(15)19)21-14-9-17(10-14,11-20)12-4-2-1-3-5-12/h1-8,14,21H,9-10H2.
What are the key properties of 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile?
3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 300.76 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoroanilino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64904847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).