4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline

C13H13BrF2N2S — CID 107932817

IUPAC4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline
SMILESCN(Cc1cc(Br)cs1)c1ccc(CN)c(F)c1F
InChIInChI=1S/C13H13BrF2N2S/c1-18(6-10-4-9(14)7-19-10)11-3-2-8(5-17)12(15)13(11)16/h2-4,7H,5-6,17H2,1H3
InChIKeyJCDPXKSCQXXPRW-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.88
Rot. Bonds4

About 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline

4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline (PubChem CID 107932817) has the molecular formula C13H13BrF2N2S and a molecular weight of 347.23 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline
PubChem CID107932817
Molecular FormulaC13H13BrF2N2S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline
SMILESCN(Cc1cc(Br)cs1)c1ccc(CN)c(F)c1F
InChIInChI=1S/C13H13BrF2N2S/c1-18(6-10-4-9(14)7-19-10)11-3-2-8(5-17)12(15)13(11)16/h2-4,7H,5-6,17H2,1H3
InChIKeyJCDPXKSCQXXPRW-UHFFFAOYSA-N
XLogP3.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylaniline
CID 113295412
4-(aminomethyl)-N-[(3-bromophenyl)methyl]-2,3-difluoro-N-methylaniline
CID 107932774
2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methylaniline
CID 63787358
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
CID 54984893
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 54984895
4-(aminomethyl)-2,3-difluoro-N-methyl-N-[(2-methylphenyl)methyl]aniline
CID 107932729
[5-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorophenyl]methanamine
CID 107878267
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 47281438
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
CID 54984847
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
CID 63552121
4-(aminomethyl)-3-bromo-N-[(3-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 107532224
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline?
The IUPAC name of 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline (CID 107932817) is 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline.
What is the SMILES notation for 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline?
The canonical SMILES for 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline is CN(Cc1cc(Br)cs1)c1ccc(CN)c(F)c1F.
What is the InChIKey of 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline?
The InChIKey is JCDPXKSCQXXPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2S/c1-18(6-10-4-9(14)7-19-10)11-3-2-8(5-17)12(15)13(11)16/h2-4,7H,5-6,17H2,1H3.
What are the key properties of 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline?
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline has a molecular weight of 347.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline is sourced from PubChem (CID 107932817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).