N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide

C13H15BrFNO — CID 114315854

IUPACN-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(Br)C2CC2)cc1F
InChIInChI=1S/C13H15BrFNO/c1-8-2-3-10(6-12(8)15)13(17)16-7-11(14)9-4-5-9/h2-3,6,9,11H,4-5,7H2,1H3,(H,16,17)
InChIKeyOUKLPBIZECEHTC-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.04
Rot. Bonds4

About N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide

N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide (PubChem CID 114315854) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide
PubChem CID114315854
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(Br)C2CC2)cc1F
InChIInChI=1S/C13H15BrFNO/c1-8-2-3-10(6-12(8)15)13(17)16-7-11(14)9-4-5-9/h2-3,6,9,11H,4-5,7H2,1H3,(H,16,17)
InChIKeyOUKLPBIZECEHTC-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-bromo-2-cyclopropylethyl)-3-fluorobenzamide
CID 114315887
3-fluoro-N-(2-hydroxypropyl)-4-methylbenzamide
CID 42919303
N-(2-aminopentyl)-3-fluoro-4-methylbenzamide
CID 115737742
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177
N-(2-bromo-2-cyclopropylethyl)-6-methylpyridine-3-carboxamide
CID 114315764
N-(2-cyclopropyl-2-hydroxyethyl)-4-fluoro-3-methylbenzamide
CID 63298880
N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide
CID 42954573
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
N-(2-chloro-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
CID 114305026
N-(2-amino-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
CID 63767461
N-(2-amino-1-cyclopropylethyl)-3-fluoro-4-methylbenzamide;hydrochloride
CID 119614951

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide (CID 114315854) is N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCC(Br)C2CC2)cc1F.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide?
The InChIKey is OUKLPBIZECEHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-8-2-3-10(6-12(8)15)13(17)16-7-11(14)9-4-5-9/h2-3,6,9,11H,4-5,7H2,1H3,(H,16,17).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide?
N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide has a molecular weight of 300.17 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 114315854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).