N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide

C13H17BrFNO2 — CID 80665485

IUPACN-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(CCBr)C(C)C)cc1F
InChIInChI=1S/C13H17BrFNO2/c1-9(2)16(7-6-14)13(17)10-4-5-12(18-3)11(15)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyQMVJFRFNNVGKKK-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.08
Rot. Bonds5

About N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide

N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide (PubChem CID 80665485) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
PubChem CID80665485
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(CCBr)C(C)C)cc1F
InChIInChI=1S/C13H17BrFNO2/c1-9(2)16(7-6-14)13(17)10-4-5-12(18-3)11(15)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyQMVJFRFNNVGKKK-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
CID 80665985
ethyl 2-[(3-fluoro-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61022662
N-(2-aminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
CID 79726380
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432
3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
3-fluoro-4-methoxy-N-phenyl-N-propan-2-ylbenzamide
CID 78892722
N-(2-aminoethyl)-3-methoxy-4-methyl-N-propan-2-ylbenzamide
CID 61350677
N-(3-aminopropyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 55130619
4-ethoxy-N-(2-hydroxyethyl)-3-methoxy-N-propan-2-ylbenzamide
CID 43573393
N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide
CID 106845988
N-(2-bromoethyl)-2,4-difluoro-N-propan-2-ylbenzamide
CID 80665263

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide (CID 80665485) is N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(CCBr)C(C)C)cc1F.
What is the InChIKey of N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide?
The InChIKey is QMVJFRFNNVGKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-9(2)16(7-6-14)13(17)10-4-5-12(18-3)11(15)8-10/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide?
N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide has a molecular weight of 318.19 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 80665485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).