2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide

C42H34Br2F2N2O2 — CID 139122982

IUPAC2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccccc1[C@H](F)Cc1ccc(Br)cc1.O=C(Nc1ccccc1)c1ccccc1[C@H](F)Cc1ccc(Br)cc1
InChIInChI=1S/2C21H17BrFNO/c2*22-16-12-10-15(11-13-16)14-20(23)18-8-4-5-9-19(18)21(25)24-17-6-2-1-3-7-17/h2*1-13,20H,14H2,(H,24,25)/t2*20-/m11/s1
InChIKeyFMUPBABJKZKDHQ-DKGNBFFWSA-N
MW796.55 g/mol
LogP11.91
Rot. Bonds10

About 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide

2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide (PubChem CID 139122982) has the molecular formula C42H34Br2F2N2O2 and a molecular weight of 796.55 g/mol. Its IUPAC name is 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide
PubChem CID139122982
Molecular FormulaC42H34Br2F2N2O2
Molecular Weight796.55 g/mol
Exact Mass794.10
IUPAC Name2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccccc1[C@H](F)Cc1ccc(Br)cc1.O=C(Nc1ccccc1)c1ccccc1[C@H](F)Cc1ccc(Br)cc1
InChIInChI=1S/2C21H17BrFNO/c2*22-16-12-10-15(11-13-16)14-20(23)18-8-4-5-9-19(18)21(25)24-17-6-2-1-3-7-17/h2*1-13,20H,14H2,(H,24,25)/t2*20-/m11/s1
InChIKeyFMUPBABJKZKDHQ-DKGNBFFWSA-N
XLogP11.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.55
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide
CID 5181300
5-bromo-N-(4-bromophenyl)-2-hydroxybenzamide;5-bromo-2-hydroxy-N-phenylbenzamide
CID 175557226
N-phenyl-2-(6-phenylhexan-2-yl)benzamide
CID 177445932
2-(fluoromethyl)-N-phenylbenzamide
CID 141101349
N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 55717101
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
2-hydroxy-N-phenylbenzamide
CID 157209959
2-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64792802
3,5-dibromo-2-hydroxy-N-phenylbenzamide
CID 17404
oxo-[1-[2-(phenylcarbamoyl)phenyl]ethyl]sulfanium
CID 174297215
2-[(4-bromophenyl)sulfonylamino]-N-phenylbenzamide
CID 2332035
N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide
CID 135017964

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide?
The IUPAC name of 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide (CID 139122982) is 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide.
What is the SMILES notation for 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide?
The canonical SMILES for 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccccc1[C@H](F)Cc1ccc(Br)cc1.O=C(Nc1ccccc1)c1ccccc1[C@H](F)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide?
The InChIKey is FMUPBABJKZKDHQ-DKGNBFFWSA-N. The full InChI is InChI=1S/2C21H17BrFNO/c2*22-16-12-10-15(11-13-16)14-20(23)18-8-4-5-9-19(18)21(25)24-17-6-2-1-3-7-17/h2*1-13,20H,14H2,(H,24,25)/t2*20-/m11/s1.
What are the key properties of 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide?
2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide has a molecular weight of 796.55 g/mol, XLogP of 11.91, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide is sourced from PubChem (CID 139122982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).