2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile

C12H11F3N2 — CID 65498604

IUPAC2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C12H11F3N2/c13-9-5-8(6-10(14)11(9)15)17-7-12(1-2-12)3-4-16/h5-6,17H,1-3,7H2
InChIKeyFFAAVXGKMWMBIS-UHFFFAOYSA-N
MW240.23 g/mol
LogP3.21
Rot. Bonds4

About 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile

2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile (PubChem CID 65498604) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile
PubChem CID65498604
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C12H11F3N2/c13-9-5-8(6-10(14)11(9)15)17-7-12(1-2-12)3-4-16/h5-6,17H,1-3,7H2
InChIKeyFFAAVXGKMWMBIS-UHFFFAOYSA-N
XLogP3.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile (CID 65498604) is 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile is N#CCC1(CNc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile?
The InChIKey is FFAAVXGKMWMBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c13-9-5-8(6-10(14)11(9)15)17-7-12(1-2-12)3-4-16/h5-6,17H,1-3,7H2.
What are the key properties of 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile?
2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile has a molecular weight of 240.23 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65498604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).