4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline

C12H14BrF2N — CID 107609807

IUPAC4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
SMILESFc1cc(NCC2CCCC2)c(F)cc1Br
InChIInChI=1S/C12H14BrF2N/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-8/h5-6,8,16H,1-4,7H2
InChIKeySKVQKIRYCIRWLJ-UHFFFAOYSA-N
MW290.15 g/mol
LogP4.33
Rot. Bonds3

About 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline

4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline (PubChem CID 107609807) has the molecular formula C12H14BrF2N and a molecular weight of 290.15 g/mol. Its IUPAC name is 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
PubChem CID107609807
Molecular FormulaC12H14BrF2N
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
SMILESFc1cc(NCC2CCCC2)c(F)cc1Br
InChIInChI=1S/C12H14BrF2N/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-8/h5-6,8,16H,1-4,7H2
InChIKeySKVQKIRYCIRWLJ-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline 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 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline (CID 107609807) is 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline is Fc1cc(NCC2CCCC2)c(F)cc1Br.
What is the InChIKey of 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline?
The InChIKey is SKVQKIRYCIRWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-8/h5-6,8,16H,1-4,7H2.
What are the key properties of 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline?
4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline has a molecular weight of 290.15 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline is sourced from PubChem (CID 107609807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).