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

C14H18BrF2N — CID 102853156

IUPAC5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline
SMILESCC1(C)CCCCC1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H18BrF2N/c1-14(2)6-4-3-5-13(14)18-12-7-9(15)10(16)8-11(12)17/h7-8,13,18H,3-6H2,1-2H3
InChIKeyGCPZFCDSXMOMTN-UHFFFAOYSA-N
MW318.21 g/mol
LogP5.11
Rot. Bonds2

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

5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline (PubChem CID 102853156) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline
PubChem CID102853156
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline
SMILESCC1(C)CCCCC1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H18BrF2N/c1-14(2)6-4-3-5-13(14)18-12-7-9(15)10(16)8-11(12)17/h7-8,13,18H,3-6H2,1-2H3
InChIKeyGCPZFCDSXMOMTN-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.21
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-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 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline (CID 102853156) is 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline is CC1(C)CCCCC1Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline?
The InChIKey is GCPZFCDSXMOMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-14(2)6-4-3-5-13(14)18-12-7-9(15)10(16)8-11(12)17/h7-8,13,18H,3-6H2,1-2H3.
What are the key properties of 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline?
5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline has a molecular weight of 318.21 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline is sourced from PubChem (CID 102853156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).