4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide

C18H17BrFNO3 — CID 118669873

IUPAC4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(Br)c(C2CCOO2)c1)c1ccc(F)cc1
InChIInChI=1S/C18H17BrFNO3/c1-11(12-2-5-14(20)6-3-12)21-18(22)13-4-7-16(19)15(10-13)17-8-9-23-24-17/h2-7,10-11,17H,8-9H2,1H3,(H,21,22)/t11-,17?/m1/s1
InChIKeyVEBKMKHXRFMNEG-VCQTYVLVSA-N
MW394.24 g/mol
LogP4.47
Rot. Bonds4

About 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide

4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide (PubChem CID 118669873) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
PubChem CID118669873
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(Br)c(C2CCOO2)c1)c1ccc(F)cc1
InChIInChI=1S/C18H17BrFNO3/c1-11(12-2-5-14(20)6-3-12)21-18(22)13-4-7-16(19)15(10-13)17-8-9-23-24-17/h2-7,10-11,17H,8-9H2,1H3,(H,21,22)/t11-,17?/m1/s1
InChIKeyVEBKMKHXRFMNEG-VCQTYVLVSA-N
XLogP4.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387
4-bromo-3-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 90385105
4-bromo-3-(dimethylamino)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 118662968
4-bromo-N-[1-(4-chlorophenyl)ethyl]-3-fluorobenzamide
CID 63524750
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
N-[1-(4-fluorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 17474302
N-[1-(4-fluorophenyl)ethyl]-5-iodothiophene-3-carboxamide
CID 78948691
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
4-bromo-N-[1-(4-ethylphenyl)ethyl]-3-fluorobenzamide
CID 63525462
5-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 2449849
5-amino-2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 115297455

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?
The IUPAC name of 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide (CID 118669873) is 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?
The canonical SMILES for 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(Br)c(C2CCOO2)c1)c1ccc(F)cc1.
What is the InChIKey of 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?
The InChIKey is VEBKMKHXRFMNEG-VCQTYVLVSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-11(12-2-5-14(20)6-3-12)21-18(22)13-4-7-16(19)15(10-13)17-8-9-23-24-17/h2-7,10-11,17H,8-9H2,1H3,(H,21,22)/t11-,17?/m1/s1.
What are the key properties of 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?
4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide has a molecular weight of 394.24 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(dioxolan-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 118669873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).