N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline

C13H12BrF2NS — CID 107354512

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NC(C)c2cc(Br)cs2)c1F
InChIInChI=1S/C13H12BrF2NS/c1-7-3-4-10(15)13(12(7)16)17-8(2)11-5-9(14)6-18-11/h3-6,8,17H,1-2H3
InChIKeyVMSMOMQQFVRGKU-UHFFFAOYSA-N
MW332.21 g/mol
LogP5.27
Rot. Bonds3

About N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline

N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline (PubChem CID 107354512) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline
PubChem CID107354512
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NC(C)c2cc(Br)cs2)c1F
InChIInChI=1S/C13H12BrF2NS/c1-7-3-4-10(15)13(12(7)16)17-8(2)11-5-9(14)6-18-11/h3-6,8,17H,1-2H3
InChIKeyVMSMOMQQFVRGKU-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.21
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-dimethylaniline
CID 107354261
2,6-difluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 82818453
2,6-difluoro-3-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 82818791
N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline
CID 114257070
5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
CID 107354351
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107354244
1-(4-bromothiophen-2-yl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]ethanamine
CID 107354447
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline
CID 82815461
N-[1-(4-bromothiophen-2-yl)ethyl]-2-methylsulfanylaniline
CID 107354018
2,6-difluoro-3-methyl-N-(3-methylbutan-2-yl)aniline
CID 82818122
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline (CID 107354512) is N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NC(C)c2cc(Br)cs2)c1F.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline?
The InChIKey is VMSMOMQQFVRGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-7-3-4-10(15)13(12(7)16)17-8(2)11-5-9(14)6-18-11/h3-6,8,17H,1-2H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline has a molecular weight of 332.21 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 107354512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).