2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile

C14H14F4N2 — CID 107644498

IUPAC2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H14F4N2/c15-9-6-10(16)13(18)14(12(9)17)20-11-5-3-1-2-4-8(11)7-19/h6,8,11,20H,1-5H2
InChIKeyRAOUFQDETHGXSU-UHFFFAOYSA-N
MW286.27 g/mol
LogP4.13
Rot. Bonds2

About 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile

2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile (PubChem CID 107644498) has the molecular formula C14H14F4N2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile
PubChem CID107644498
Molecular FormulaC14H14F4N2
Molecular Weight286.27 g/mol
Exact Mass286.11
IUPAC Name2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H14F4N2/c15-9-6-10(16)13(18)14(12(9)17)20-11-5-3-1-2-4-8(11)7-19/h6,8,11,20H,1-5H2
InChIKeyRAOUFQDETHGXSU-UHFFFAOYSA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile (CID 107644498) is 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile?
The InChIKey is RAOUFQDETHGXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2/c15-9-6-10(16)13(18)14(12(9)17)20-11-5-3-1-2-4-8(11)7-19/h6,8,11,20H,1-5H2.
What are the key properties of 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile?
2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile has a molecular weight of 286.27 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 107644498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).