2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile

C12H13FN2S — CID 79148530

IUPAC2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2cc(F)ccc2N)CC1
InChIInChI=1S/C12H13FN2S/c13-9-1-2-10(15)11(7-9)16-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2
InChIKeyHJLIFXWGQNQUPZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.19
Rot. Bonds4

About 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile

2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile (PubChem CID 79148530) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
PubChem CID79148530
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2cc(F)ccc2N)CC1
InChIInChI=1S/C12H13FN2S/c13-9-1-2-10(15)11(7-9)16-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2
InChIKeyHJLIFXWGQNQUPZ-UHFFFAOYSA-N
XLogP3.19
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile (CID 79148530) is 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile is N#CCC1(CSc2cc(F)ccc2N)CC1.
What is the InChIKey of 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The InChIKey is HJLIFXWGQNQUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c13-9-1-2-10(15)11(7-9)16-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2.
What are the key properties of 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile has a molecular weight of 236.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-5-fluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 79148530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).