N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline

C13H13BrFNS — CID 107354369

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
SMILESCc1cc(NC(C)c2cc(Br)cs2)ccc1F
InChIInChI=1S/C13H13BrFNS/c1-8-5-11(3-4-12(8)15)16-9(2)13-6-10(14)7-17-13/h3-7,9,16H,1-2H3
InChIKeyXWWVNFMKZGXANX-UHFFFAOYSA-N
MW314.22 g/mol
LogP5.13
Rot. Bonds3

About N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline

N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline (PubChem CID 107354369) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
PubChem CID107354369
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
SMILESCc1cc(NC(C)c2cc(Br)cs2)ccc1F
InChIInChI=1S/C13H13BrFNS/c1-8-5-11(3-4-12(8)15)16-9(2)13-6-10(14)7-17-13/h3-7,9,16H,1-2H3
InChIKeyXWWVNFMKZGXANX-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.22
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
CID 107354351
N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline
CID 107354512
4-fluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 62810732
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-dimethylaniline
CID 107354261
N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 107167672
N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline
CID 114257070
4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 107354291
5-[1-(4-bromothiophen-2-yl)ethylamino]-2-chlorobenzamide
CID 107354091
N-[1-(4-bromothiophen-2-yl)ethyl]-1H-indazol-6-amine
CID 107354219
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 63476843

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline (CID 107354369) is N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline is Cc1cc(NC(C)c2cc(Br)cs2)ccc1F.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline?
The InChIKey is XWWVNFMKZGXANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-8-5-11(3-4-12(8)15)16-9(2)13-6-10(14)7-17-13/h3-7,9,16H,1-2H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline has a molecular weight of 314.22 g/mol, XLogP of 5.13, 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]-4-fluoro-3-methylaniline is sourced from PubChem (CID 107354369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).