5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine

C23H19Cl3FN3S2 — CID 160967991

IUPAC5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(Cl)cc1C#N.CSc1ccc(Cl)cc1CN.N#Cc1cc(Cl)ccc1F
InChIInChI=1S/C8H10ClNS.C8H6ClNS.C7H3ClFN/c2*1-11-8-3-2-7(9)4-6(8)5-10;8-6-1-2-7(9)5(3-6)4-10/h2-4H,5,10H2,1H3;2-4H,1H3;1-3H
InChIKeySXWLAHAMDFLKEJ-UHFFFAOYSA-N
MW526.92 g/mol
LogP7.80
Rot. Bonds3

About 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine

5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine (PubChem CID 160967991) has the molecular formula C23H19Cl3FN3S2 and a molecular weight of 526.92 g/mol. Its IUPAC name is 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine
PubChem CID160967991
Molecular FormulaC23H19Cl3FN3S2
Molecular Weight526.92 g/mol
Exact Mass525.01
IUPAC Name5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(Cl)cc1C#N.CSc1ccc(Cl)cc1CN.N#Cc1cc(Cl)ccc1F
InChIInChI=1S/C8H10ClNS.C8H6ClNS.C7H3ClFN/c2*1-11-8-3-2-7(9)4-6(8)5-10;8-6-1-2-7(9)5(3-6)4-10/h2-4H,5,10H2,1H3;2-4H,1H3;1-3H
InChIKeySXWLAHAMDFLKEJ-UHFFFAOYSA-N
XLogP7.80
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.92
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
3-(5-chloro-2-methylsulfanylphenyl)propan-1-amine
CID 82264895
4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine
CID 117331778
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
(5-chloro-2-propan-2-ylsulfanylphenyl)methanamine;hydrochloride
CID 66878534
(2-tert-butylsulfanyl-5-chlorophenyl)methanamine
CID 62493862
5-(fluoromethyl)-2-methylsulfanylbenzonitrile
CID 91881492
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902675
2-[(2S)-2-aminopropyl]-5-chlorobenzonitrile
CID 131218490
5-chloro-2-pentylsulfanylbenzonitrile
CID 107749272
(5-methyl-2-methylsulfanylphenyl)methanamine;hydrochloride
CID 66876860
[5-chloro-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methanamine
CID 62495057

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine?
The IUPAC name of 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine (CID 160967991) is 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine.
What is the SMILES notation for 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine?
The canonical SMILES for 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine is CSc1ccc(Cl)cc1C#N.CSc1ccc(Cl)cc1CN.N#Cc1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine?
The InChIKey is SXWLAHAMDFLKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS.C8H6ClNS.C7H3ClFN/c2*1-11-8-3-2-7(9)4-6(8)5-10;8-6-1-2-7(9)5(3-6)4-10/h2-4H,5,10H2,1H3;2-4H,1H3;1-3H.
What are the key properties of 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine?
5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine has a molecular weight of 526.92 g/mol, XLogP of 7.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 160967991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).