2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile

C12H10F4N2 — CID 107644461

IUPAC2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C12H10F4N2/c13-7-5-8(14)10(16)11(9(7)15)18-6-12(1-2-12)3-4-17/h5,18H,1-3,6H2
InChIKeyVPCSBGVREPANDB-UHFFFAOYSA-N
MW258.22 g/mol
LogP3.35
Rot. Bonds4

About 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile

2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile (PubChem CID 107644461) has the molecular formula C12H10F4N2 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile
PubChem CID107644461
Molecular FormulaC12H10F4N2
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C12H10F4N2/c13-7-5-8(14)10(16)11(9(7)15)18-6-12(1-2-12)3-4-17/h5,18H,1-3,6H2
InChIKeyVPCSBGVREPANDB-UHFFFAOYSA-N
XLogP3.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile (CID 107644461) is 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile is N#CCC1(CNc2c(F)c(F)cc(F)c2F)CC1.
What is the InChIKey of 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile?
The InChIKey is VPCSBGVREPANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2/c13-7-5-8(14)10(16)11(9(7)15)18-6-12(1-2-12)3-4-17/h5,18H,1-3,6H2.
What are the key properties of 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile?
2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile has a molecular weight of 258.22 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 107644461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).