4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile

C14H13FN2S — CID 115367671

IUPAC4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
SMILESCCc1ccsc1CNc1ccc(C#N)c(F)c1
InChIInChI=1S/C14H13FN2S/c1-2-10-5-6-18-14(10)9-17-12-4-3-11(8-16)13(15)7-12/h3-7,17H,2,9H2,1H3
InChIKeyBHEZNHARVOHPMQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.93
Rot. Bonds4

About 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile

4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile (PubChem CID 115367671) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
PubChem CID115367671
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
SMILESCCc1ccsc1CNc1ccc(C#N)c(F)c1
InChIInChI=1S/C14H13FN2S/c1-2-10-5-6-18-14(10)9-17-12-4-3-11(8-16)13(15)7-12/h3-7,17H,2,9H2,1H3
InChIKeyBHEZNHARVOHPMQ-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(propylamino)benzonitrile
CID 115366947
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 113295715
1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749458
2-chloro-6-[(3-ethylthiophen-2-yl)methylamino]pyridine-4-carbonitrile
CID 83076437
4-[(3-ethylthiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 81282547
4-[(4-bromophenyl)methylamino]-2-fluorobenzonitrile
CID 115367079
2-(4-cyano-3-fluoroanilino)acetic acid
CID 127019892
2-[(3-ethylthiophen-2-yl)methylamino]pyrimidine-4-carbonitrile
CID 107544856
1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 113325349
3-amino-5-[(3-ethylthiophen-2-yl)methylamino]-1,2-thiazole-4-carbonitrile
CID 103383582
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
CID 113295496

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile (CID 115367671) is 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile is CCc1ccsc1CNc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The InChIKey is BHEZNHARVOHPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c1-2-10-5-6-18-14(10)9-17-12-4-3-11(8-16)13(15)7-12/h3-7,17H,2,9H2,1H3.
What are the key properties of 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile?
4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile has a molecular weight of 260.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 115367671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).