2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile

C12H12F2N2S — CID 65496795

IUPAC2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2c(F)cc(N)cc2F)CC1
InChIInChI=1S/C12H12F2N2S/c13-9-5-8(16)6-10(14)11(9)17-7-12(1-2-12)3-4-15/h5-6H,1-3,7,16H2
InChIKeyYKOOCYKDKYPWNU-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.33
Rot. Bonds4

About 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile

2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile (PubChem CID 65496795) has the molecular formula C12H12F2N2S and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
PubChem CID65496795
Molecular FormulaC12H12F2N2S
Molecular Weight254.30 g/mol
Exact Mass254.07
IUPAC Name2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2c(F)cc(N)cc2F)CC1
InChIInChI=1S/C12H12F2N2S/c13-9-5-8(16)6-10(14)11(9)17-7-12(1-2-12)3-4-15/h5-6H,1-3,7,16H2
InChIKeyYKOOCYKDKYPWNU-UHFFFAOYSA-N
XLogP3.33
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.33
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-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile (CID 65496795) is 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile is N#CCC1(CSc2c(F)cc(N)cc2F)CC1.
What is the InChIKey of 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The InChIKey is YKOOCYKDKYPWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S/c13-9-5-8(16)6-10(14)11(9)17-7-12(1-2-12)3-4-15/h5-6H,1-3,7,16H2.
What are the key properties of 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile has a molecular weight of 254.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65496795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).