3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide

C13H12BrFN2OS — CID 43735810

IUPAC3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NCc1csc(Br)c1
InChIInChI=1S/C13H12BrFN2OS/c1-7-10(15)3-9(13(16)18)4-11(7)17-5-8-2-12(14)19-6-8/h2-4,6,17H,5H2,1H3,(H2,16,18)
InChIKeyPQHNUCCNXOHAMK-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.67
Rot. Bonds4

About 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide

3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide (PubChem CID 43735810) has the molecular formula C13H12BrFN2OS and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide
PubChem CID43735810
Molecular FormulaC13H12BrFN2OS
Molecular Weight343.22 g/mol
Exact Mass341.98
IUPAC Name3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NCc1csc(Br)c1
InChIInChI=1S/C13H12BrFN2OS/c1-7-10(15)3-9(13(16)18)4-11(7)17-5-8-2-12(14)19-6-8/h2-4,6,17H,5H2,1H3,(H2,16,18)
InChIKeyPQHNUCCNXOHAMK-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-carbamoyl-3-fluoro-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611958
3-[(4-ethylphenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 43735719
3-[(2-bromo-4-methylphenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 115556847
3-[(2,4-difluorophenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 43735711
3-[(1-ethenylpyrazol-4-yl)methylamino]-5-fluoro-4-methylbenzamide
CID 106936269
3-fluoro-4-methyl-5-(2-methylpentylamino)benzamide
CID 43735676
3-[(5-chlorofuran-2-yl)methylamino]-5-fluoro-4-methylbenzamide
CID 60780936
3-[(3-chloro-2-fluorophenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 115744032
3-(cyclopentylmethylamino)-5-fluoro-4-methylbenzamide
CID 62070875
3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide
CID 107441736
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
CID 63742453
3-fluoro-5-formamido-4-methylbenzamide
CID 64992744

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide (CID 43735810) is 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(N)=O)cc1NCc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide?
The InChIKey is PQHNUCCNXOHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2OS/c1-7-10(15)3-9(13(16)18)4-11(7)17-5-8-2-12(14)19-6-8/h2-4,6,17H,5H2,1H3,(H2,16,18).
What are the key properties of 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide?
3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide has a molecular weight of 343.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methylamino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 43735810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).