2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine

C11H17ClFN — CID 167052494

IUPAC2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine
SMILESCC(F)NC1=C(Cl)CCC=C1C(C)C
InChIInChI=1S/C11H17ClFN/c1-7(2)9-5-4-6-10(12)11(9)14-8(3)13/h5,7-8,14H,4,6H2,1-3H3
InChIKeyRJLBKYNSBDPYNF-UHFFFAOYSA-N
MW217.71 g/mol
LogP3.72
Rot. Bonds3

About 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine

2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine (PubChem CID 167052494) has the molecular formula C11H17ClFN and a molecular weight of 217.71 g/mol. Its IUPAC name is 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine
PubChem CID167052494
Molecular FormulaC11H17ClFN
Molecular Weight217.71 g/mol
Exact Mass217.10
IUPAC Name2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine
SMILESCC(F)NC1=C(Cl)CCC=C1C(C)C
InChIInChI=1S/C11H17ClFN/c1-7(2)9-5-4-6-10(12)11(9)14-8(3)13/h5,7-8,14H,4,6H2,1-3H3
InChIKeyRJLBKYNSBDPYNF-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine 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-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine (CID 167052494) is 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine is CC(F)NC1=C(Cl)CCC=C1C(C)C.
What is the InChIKey of 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine?
The InChIKey is RJLBKYNSBDPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN/c1-7(2)9-5-4-6-10(12)11(9)14-8(3)13/h5,7-8,14H,4,6H2,1-3H3.
What are the key properties of 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine?
2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine has a molecular weight of 217.71 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 167052494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).