N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline

C12H10BrCl2NS — CID 102830042

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)c(Cl)s2)cc1Cl
InChIInChI=1S/C12H10BrCl2NS/c1-7-2-3-8(4-11(7)14)16-6-9-5-10(13)12(15)17-9/h2-5,16H,6H2,1H3
InChIKeyGJJQRNLOOHFHEN-UHFFFAOYSA-N
MW351.10 g/mol
LogP5.74
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline (PubChem CID 102830042) has the molecular formula C12H10BrCl2NS and a molecular weight of 351.10 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
PubChem CID102830042
Molecular FormulaC12H10BrCl2NS
Molecular Weight351.10 g/mol
Exact Mass348.91
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)c(Cl)s2)cc1Cl
InChIInChI=1S/C12H10BrCl2NS/c1-7-2-3-8(4-11(7)14)16-6-9-5-10(13)12(15)17-9/h2-5,16H,6H2,1H3
InChIKeyGJJQRNLOOHFHEN-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.10
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
6-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-2-amine
CID 102836645
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]quinoxalin-6-amine
CID 102834356
3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43757389
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
CID 102833297
N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide
CID 102831933

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline (CID 102830042) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline is Cc1ccc(NCc2cc(Br)c(Cl)s2)cc1Cl.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline?
The InChIKey is GJJQRNLOOHFHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2NS/c1-7-2-3-8(4-11(7)14)16-6-9-5-10(13)12(15)17-9/h2-5,16H,6H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline has a molecular weight of 351.10 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 102830042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).