3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide

C21H23F2NO — CID 58276647

IUPAC3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(CCC3CCC(F)(F)CC3)cc2)c1
InChIInChI=1S/C21H23F2NO/c22-21(23)12-10-16(11-13-21)5-4-15-6-8-17(9-7-15)18-2-1-3-19(14-18)20(24)25/h1-3,6-9,14,16H,4-5,10-13H2,(H2,24,25)
InChIKeyOYYQLNPMZYZFIU-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.21
Rot. Bonds5

About 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide

3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide (PubChem CID 58276647) has the molecular formula C21H23F2NO and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide
PubChem CID58276647
Molecular FormulaC21H23F2NO
Molecular Weight343.42 g/mol
Exact Mass343.17
IUPAC Name3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(CCC3CCC(F)(F)CC3)cc2)c1
InChIInChI=1S/C21H23F2NO/c22-21(23)12-10-16(11-13-21)5-4-15-6-8-17(9-7-15)18-2-1-3-19(14-18)20(24)25/h1-3,6-9,14,16H,4-5,10-13H2,(H2,24,25)
InChIKeyOYYQLNPMZYZFIU-UHFFFAOYSA-N
XLogP5.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide?
The IUPAC name of 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide (CID 58276647) is 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide.
What is the SMILES notation for 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide?
The canonical SMILES for 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide is NC(=O)c1cccc(-c2ccc(CCC3CCC(F)(F)CC3)cc2)c1.
What is the InChIKey of 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide?
The InChIKey is OYYQLNPMZYZFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO/c22-21(23)12-10-16(11-13-21)5-4-15-6-8-17(9-7-15)18-2-1-3-19(14-18)20(24)25/h1-3,6-9,14,16H,4-5,10-13H2,(H2,24,25).
What are the key properties of 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide?
3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide has a molecular weight of 343.42 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide is sourced from PubChem (CID 58276647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).