5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride

C12H10ClFN2S — CID 171210985

IUPAC5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc([C@H](N)c2cccs2)ccc1F
InChIInChI=1S/C12H9FN2S.ClH/c13-10-4-3-8(6-9(10)7-14)12(15)11-2-1-5-16-11;/h1-6,12H,15H2;1H/t12-;/m0./s1
InChIKeyFZMRPPNTSXLUKE-YDALLXLXSA-N
MW268.74 g/mol
LogP3.23
Rot. Bonds2

About 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride

5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride (PubChem CID 171210985) has the molecular formula C12H10ClFN2S and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride
PubChem CID171210985
Molecular FormulaC12H10ClFN2S
Molecular Weight268.74 g/mol
Exact Mass268.02
IUPAC Name5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc([C@H](N)c2cccs2)ccc1F
InChIInChI=1S/C12H9FN2S.ClH/c13-10-4-3-8(6-9(10)7-14)12(15)11-2-1-5-16-11;/h1-6,12H,15H2;1H/t12-;/m0./s1
InChIKeyFZMRPPNTSXLUKE-YDALLXLXSA-N
XLogP3.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride (CID 171210985) is 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride is Cl.N#Cc1cc([C@H](N)c2cccs2)ccc1F.
What is the InChIKey of 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride?
The InChIKey is FZMRPPNTSXLUKE-YDALLXLXSA-N. The full InChI is InChI=1S/C12H9FN2S.ClH/c13-10-4-3-8(6-9(10)7-14)12(15)11-2-1-5-16-11;/h1-6,12H,15H2;1H/t12-;/m0./s1.
What are the key properties of 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride?
5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride has a molecular weight of 268.74 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-amino(thiophen-2-yl)methyl]-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 171210985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).