N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide

C12H15BrFNO2 — CID 114309408

IUPACN-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCOCCBr)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-9-2-3-10(8-11(9)14)12(16)15-5-7-17-6-4-13/h2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyCRGHLSWDCUVXMI-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.28
Rot. Bonds6

About N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide

N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 114309408) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide
PubChem CID114309408
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCOCCBr)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-9-2-3-10(8-11(9)14)12(16)15-5-7-17-6-4-13/h2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyCRGHLSWDCUVXMI-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-2-methylbenzamide
CID 114309490
3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496
N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide
CID 114171496
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
CID 79466673
4-bromo-N-[2-(2-chloroethoxy)ethyl]-3-fluorobenzamide
CID 114297825
N-(2-but-3-enoxyethyl)-4-fluoro-3-methylbenzamide
CID 103855610
3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide
CID 81471797
3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
CID 35350643
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide (CID 114309408) is N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCOCCBr)cc1F.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is CRGHLSWDCUVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-9-2-3-10(8-11(9)14)12(16)15-5-7-17-6-4-13/h2-3,8H,4-7H2,1H3,(H,15,16).
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide?
N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 304.16 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 114309408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).