1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol

C14H20BrFN2O — CID 116736031

IUPAC1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C14H20BrFN2O/c1-9-2-4-14(19,5-3-9)8-18-13-6-10(15)11(16)7-12(13)17/h6-7,9,18-19H,2-5,8,17H2,1H3
InChIKeyPMJOJBGQWCWYKX-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.52
Rot. Bonds3

About 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol

1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol (PubChem CID 116736031) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
PubChem CID116736031
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C14H20BrFN2O/c1-9-2-4-14(19,5-3-9)8-18-13-6-10(15)11(16)7-12(13)17/h6-7,9,18-19H,2-5,8,17H2,1H3
InChIKeyPMJOJBGQWCWYKX-UHFFFAOYSA-N
XLogP3.52
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol 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 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol (CID 116736031) is 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNc2cc(Br)c(F)cc2N)CC1.
What is the InChIKey of 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol?
The InChIKey is PMJOJBGQWCWYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-9-2-4-14(19,5-3-9)8-18-13-6-10(15)11(16)7-12(13)17/h6-7,9,18-19H,2-5,8,17H2,1H3.
What are the key properties of 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol?
1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol has a molecular weight of 331.23 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 116736031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).