5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile

C16H11FN2S2 — CID 82014697

IUPAC5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1cc(-c2cccs2)cs1
InChIInChI=1S/C16H11FN2S2/c17-13-3-4-15(11(6-13)8-18)19-9-14-7-12(10-21-14)16-2-1-5-20-16/h1-7,10,19H,9H2
InChIKeyLGUAQCSBVCMQEP-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.10
Rot. Bonds4

About 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile

5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile (PubChem CID 82014697) has the molecular formula C16H11FN2S2 and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile
PubChem CID82014697
Molecular FormulaC16H11FN2S2
Molecular Weight314.41 g/mol
Exact Mass314.03
IUPAC Name5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1cc(-c2cccs2)cs1
InChIInChI=1S/C16H11FN2S2/c17-13-3-4-15(11(6-13)8-18)19-9-14-7-12(10-21-14)16-2-1-5-20-16/h1-7,10,19H,9H2
InChIKeyLGUAQCSBVCMQEP-UHFFFAOYSA-N
XLogP5.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43764932
2,3,4-trifluoro-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43759563
5-fluoro-2-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 63674295
2-chloro-4-iodo-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43788820
4-methoxy-2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 63476524
4-[(4-thiophen-2-ylthiophen-2-yl)methylamino]phenol
CID 43790423
4-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]pyridin-3-amine
CID 63329419
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43766039
4-N,4-N-dimethyl-1-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 43778754
2-(2-methoxyethylamino)-5-thiophen-2-ylbenzonitrile
CID 125453274
3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43775928

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile (CID 82014697) is 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile is N#Cc1cc(F)ccc1NCc1cc(-c2cccs2)cs1.
What is the InChIKey of 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile?
The InChIKey is LGUAQCSBVCMQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2S2/c17-13-3-4-15(11(6-13)8-18)19-9-14-7-12(10-21-14)16-2-1-5-20-16/h1-7,10,19H,9H2.
What are the key properties of 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile?
5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile has a molecular weight of 314.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 82014697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).