3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile

C14H12BrFN2S — CID 107354155

IUPAC3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)c1cc(Br)cs1
InChIInChI=1S/C14H12BrFN2S/c1-8-12(16)3-10(6-17)4-13(8)18-9(2)14-5-11(15)7-19-14/h3-5,7,9,18H,1-2H3
InChIKeyDVOYGLGADDBPTL-UHFFFAOYSA-N
MW339.23 g/mol
LogP5.00
Rot. Bonds3

About 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile

3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile (PubChem CID 107354155) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
PubChem CID107354155
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)c1cc(Br)cs1
InChIInChI=1S/C14H12BrFN2S/c1-8-12(16)3-10(6-17)4-13(8)18-9(2)14-5-11(15)7-19-14/h3-5,7,9,18H,1-2H3
InChIKeyDVOYGLGADDBPTL-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.23
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
CID 107354351
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728261
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 54881919
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline
CID 107354512
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
N-[1-(4-bromothiophen-2-yl)ethyl]-2-methylsulfanylaniline
CID 107354018
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-dimethylaniline
CID 107354261

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile (CID 107354155) is 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NC(C)c1cc(Br)cs1.
What is the InChIKey of 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is DVOYGLGADDBPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-12(16)3-10(6-17)4-13(8)18-9(2)14-5-11(15)7-19-14/h3-5,7,9,18H,1-2H3.
What are the key properties of 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile?
3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 339.23 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 107354155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).