2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline

C13H13BrFNS — CID 43119334

IUPAC2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2ccc(F)cc2Br)s1
InChIInChI=1S/C13H13BrFNS/c1-8-3-6-13(17-8)9(2)16-12-5-4-10(15)7-11(12)14/h3-7,9,16H,1-2H3
InChIKeyVNSBFCACCZAATA-UHFFFAOYSA-N
MW314.22 g/mol
LogP5.13
Rot. Bonds3

About 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline

2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline (PubChem CID 43119334) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
PubChem CID43119334
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC Name2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2ccc(F)cc2Br)s1
InChIInChI=1S/C13H13BrFNS/c1-8-3-6-13(17-8)9(2)16-12-5-4-10(15)7-11(12)14/h3-7,9,16H,1-2H3
InChIKeyVNSBFCACCZAATA-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

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Related Compounds

4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 107609300
N-[(2-bromo-4-fluorophenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 54953144
4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 116735659
2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 55119065
4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43194697
2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline
CID 43119299
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
CID 63418639
2-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoroaniline
CID 43119409
2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline
CID 43119372
1-(2-bromo-4-fluorophenyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 43480483
2-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-5-fluoroaniline
CID 107633198
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline (CID 43119334) is 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline is Cc1ccc(C(C)Nc2ccc(F)cc2Br)s1.
What is the InChIKey of 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is VNSBFCACCZAATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-8-3-6-13(17-8)9(2)16-12-5-4-10(15)7-11(12)14/h3-7,9,16H,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline 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 2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 43119334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).