3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid

C19H18BrF2NO3 — CID 161026057

IUPAC3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1Br.Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11BrFNO.C8H7FO2/c1-6-9(12)4-7(5-10(6)13)11(15)14-8-2-3-8;1-5-2-3-6(8(10)11)4-7(5)9/h4-5,8H,2-3H2,1H3,(H,14,15);2-4H,1H3,(H,10,11)
InChIKeyTYZILFTUBZIKGT-UHFFFAOYSA-N
MW426.26 g/mol
LogP4.62
Rot. Bonds3

About 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid

3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid (PubChem CID 161026057) has the molecular formula C19H18BrF2NO3 and a molecular weight of 426.26 g/mol. Its IUPAC name is 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid
PubChem CID161026057
Molecular FormulaC19H18BrF2NO3
Molecular Weight426.26 g/mol
Exact Mass425.04
IUPAC Name3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1Br.Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11BrFNO.C8H7FO2/c1-6-9(12)4-7(5-10(6)13)11(15)14-8-2-3-8;1-5-2-3-6(8(10)11)4-7(5)9/h4-5,8H,2-3H2,1H3,(H,14,15);2-4H,1H3,(H,10,11)
InChIKeyTYZILFTUBZIKGT-UHFFFAOYSA-N
XLogP4.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-cyclopropyl-4,5-dimethylbenzamide
CID 18457798
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
3-[(3-fluoro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032533
4-bromo-3-fluoro-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110825
3-bromo-4-fluoro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 103706617
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
N-(1-acetylpiperidin-4-yl)-3-bromo-4-fluorobenzamide
CID 103706469
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3,4,5-trifluorobenzamide
CID 66631543
4-bromo-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54252935
3-[(3-bromo-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 81457052
N-cyclopropyl-4-methylbenzamide;1-fluoro-2-methylbenzene
CID 145473701

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid (CID 161026057) is 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)NC2CC2)cc1Br.Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid?
The InChIKey is TYZILFTUBZIKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO.C8H7FO2/c1-6-9(12)4-7(5-10(6)13)11(15)14-8-2-3-8;1-5-2-3-6(8(10)11)4-7(5)9/h4-5,8H,2-3H2,1H3,(H,14,15);2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid?
3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid has a molecular weight of 426.26 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 161026057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).