2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide

C19H20BrFN2O2 — CID 47043729

IUPAC2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2ccc(F)cc2Br)c1
InChIInChI=1S/C19H20BrFN2O2/c1-3-12(2)23-18(24)14-6-4-5-13(9-14)11-22-19(25)16-8-7-15(21)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMLBIANXNLSJTTR-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.05
Rot. Bonds6

About 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide

2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide (PubChem CID 47043729) has the molecular formula C19H20BrFN2O2 and a molecular weight of 407.28 g/mol. Its IUPAC name is 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide
PubChem CID47043729
Molecular FormulaC19H20BrFN2O2
Molecular Weight407.28 g/mol
Exact Mass406.07
IUPAC Name2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2ccc(F)cc2Br)c1
InChIInChI=1S/C19H20BrFN2O2/c1-3-12(2)23-18(24)14-6-4-5-13(9-14)11-22-19(25)16-8-7-15(21)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMLBIANXNLSJTTR-UHFFFAOYSA-N
XLogP4.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-chlorobenzamide
CID 55868767
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,4-dichlorobenzamide
CID 55749266
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-fluoropyrimidine-2-carboxamide
CID 166272217
N-butan-2-yl-3-[[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]methyl]benzamide
CID 55870074
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
2-bromo-4-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292077
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide
CID 55749335
2-bromo-N-[(3-chlorophenyl)methyl]-4-fluorobenzamide
CID 9209881
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide (CID 47043729) is 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide is CCC(C)NC(=O)c1cccc(CNC(=O)c2ccc(F)cc2Br)c1.
What is the InChIKey of 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide?
The InChIKey is MLBIANXNLSJTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2/c1-3-12(2)23-18(24)14-6-4-5-13(9-14)11-22-19(25)16-8-7-15(21)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide?
2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide has a molecular weight of 407.28 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 47043729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).