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

C23H24F5NO3 — CID 123297281

IUPAC3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2ccc(CCC3CCC(F)(F)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F2NO.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,6-9,14,16H,4-5,10-13H2,(H2,24,25);(H,6,7)
InChIKeyRXBDOFJWFPNNSK-UHFFFAOYSA-N
MW457.44 g/mol
LogP5.84
Rot. Bonds5

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

3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 123297281) has the molecular formula C23H24F5NO3 and a molecular weight of 457.44 g/mol. Its IUPAC name is 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID123297281
Molecular FormulaC23H24F5NO3
Molecular Weight457.44 g/mol
Exact Mass457.17
IUPAC Name3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2ccc(CCC3CCC(F)(F)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F2NO.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,6-9,14,16H,4-5,10-13H2,(H2,24,25);(H,6,7)
InChIKeyRXBDOFJWFPNNSK-UHFFFAOYSA-N
XLogP5.84
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide
CID 58276647
3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
CID 123610609
3-[4-[2-(5-fluoro-2,3-dihydro-1H-inden-2-yl)ethyl]phenyl]benzamide
CID 58276428
3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid
CID 123207173
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 68603863
3-[4-[2-[methyl(2-phenylethyl)amino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629597
3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622
3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 162324107
3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
CID 68603534
3-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629604
3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629555

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 123297281) is 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(-c2ccc(CCC3CCC(F)(F)CC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RXBDOFJWFPNNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,6-9,14,16H,4-5,10-13H2,(H2,24,25);(H,6,7).
What are the key properties of 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.44 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123297281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).