2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide

C19H21BrFNO3 — CID 43022804

IUPAC2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide
SMILESCCOc1ccc(C(C)NC(=O)c2cc(F)ccc2Br)cc1OCC
InChIInChI=1S/C19H21BrFNO3/c1-4-24-17-9-6-13(10-18(17)25-5-2)12(3)22-19(23)15-11-14(21)7-8-16(15)20/h6-12H,4-5H2,1-3H3,(H,22,23)
InChIKeyLYZVALFXAQYJMC-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.88
Rot. Bonds7

About 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide

2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide (PubChem CID 43022804) has the molecular formula C19H21BrFNO3 and a molecular weight of 410.28 g/mol. Its IUPAC name is 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide
PubChem CID43022804
Molecular FormulaC19H21BrFNO3
Molecular Weight410.28 g/mol
Exact Mass409.07
IUPAC Name2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide
SMILESCCOc1ccc(C(C)NC(=O)c2cc(F)ccc2Br)cc1OCC
InChIInChI=1S/C19H21BrFNO3/c1-4-24-17-9-6-13(10-18(17)25-5-2)12(3)22-19(23)15-11-14(21)7-8-16(15)20/h6-12H,4-5H2,1-3H3,(H,22,23)
InChIKeyLYZVALFXAQYJMC-UHFFFAOYSA-N
XLogP4.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
4-bromo-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 2450618
2-bromo-N-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-5-fluorobenzamide
CID 25468831
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 2573137
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
N-[1-(3,4-diethoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 43022798
N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 46414977
N-[1-(3-aminophenyl)ethyl]-2-bromo-5-fluorobenzamide
CID 43297707
2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
CID 60736786
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 9437325
2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methylbenzamide
CID 100521380

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide (CID 43022804) is 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide is CCOc1ccc(C(C)NC(=O)c2cc(F)ccc2Br)cc1OCC.
What is the InChIKey of 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide?
The InChIKey is LYZVALFXAQYJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFNO3/c1-4-24-17-9-6-13(10-18(17)25-5-2)12(3)22-19(23)15-11-14(21)7-8-16(15)20/h6-12H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide?
2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide has a molecular weight of 410.28 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide is sourced from PubChem (CID 43022804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).