5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile

C13H10BrFN2S — CID 107354351

IUPAC5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
SMILESCC(Nc1ccc(F)c(C#N)c1)c1cc(Br)cs1
InChIInChI=1S/C13H10BrFN2S/c1-8(13-5-10(14)7-18-13)17-11-2-3-12(15)9(4-11)6-16/h2-5,7-8,17H,1H3
InChIKeyFUMJYHNOHCMUJP-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.69
Rot. Bonds3

About 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile

5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile (PubChem CID 107354351) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
PubChem CID107354351
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
SMILESCC(Nc1ccc(F)c(C#N)c1)c1cc(Br)cs1
InChIInChI=1S/C13H10BrFN2S/c1-8(13-5-10(14)7-18-13)17-11-2-3-12(15)9(4-11)6-16/h2-5,7-8,17H,1H3
InChIKeyFUMJYHNOHCMUJP-UHFFFAOYSA-N
XLogP4.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
2-fluoro-5-(1-thiophen-3-ylethylamino)benzonitrile
CID 55058157
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 107354155
N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-difluoro-3-methylaniline
CID 107354512
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318208
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 107354291
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile (CID 107354351) is 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile is CC(Nc1ccc(F)c(C#N)c1)c1cc(Br)cs1.
What is the InChIKey of 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile?
The InChIKey is FUMJYHNOHCMUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c1-8(13-5-10(14)7-18-13)17-11-2-3-12(15)9(4-11)6-16/h2-5,7-8,17H,1H3.
What are the key properties of 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile?
5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile has a molecular weight of 325.21 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 107354351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).