5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile

C16H10ClFN2S — CID 63477451

IUPAC5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NCc2sc3ccccc3c2Cl)ccc1F
InChIInChI=1S/C16H10ClFN2S/c17-16-12-3-1-2-4-14(12)21-15(16)9-20-11-5-6-13(18)10(7-11)8-19/h1-7,20H,9H2
InChIKeyPTNLKMFURMDOKQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP5.18
Rot. Bonds3

About 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile

5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile (PubChem CID 63477451) has the molecular formula C16H10ClFN2S and a molecular weight of 316.79 g/mol. Its IUPAC name is 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile
PubChem CID63477451
Molecular FormulaC16H10ClFN2S
Molecular Weight316.79 g/mol
Exact Mass316.02
IUPAC Name5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NCc2sc3ccccc3c2Cl)ccc1F
InChIInChI=1S/C16H10ClFN2S/c17-16-12-3-1-2-4-14(12)21-15(16)9-20-11-5-6-13(18)10(7-11)8-19/h1-7,20H,9H2
InChIKeyPTNLKMFURMDOKQ-UHFFFAOYSA-N
XLogP5.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.79
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile (CID 63477451) is 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile is N#Cc1cc(NCc2sc3ccccc3c2Cl)ccc1F.
What is the InChIKey of 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile?
The InChIKey is PTNLKMFURMDOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2S/c17-16-12-3-1-2-4-14(12)21-15(16)9-20-11-5-6-13(18)10(7-11)8-19/h1-7,20H,9H2.
What are the key properties of 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile?
5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile has a molecular weight of 316.79 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 63477451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).