4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol

C12H16BrFN2O — CID 146185256

IUPAC4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol
SMILESNc1c(F)cc(Br)cc1NC1CCC(O)CC1
InChIInChI=1S/C12H16BrFN2O/c13-7-5-10(14)12(15)11(6-7)16-8-1-3-9(17)4-2-8/h5-6,8-9,16-17H,1-4,15H2
InChIKeyAFAYIDDXUCZOMF-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.89
Rot. Bonds2

About 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol

4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol (PubChem CID 146185256) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol
PubChem CID146185256
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol
SMILESNc1c(F)cc(Br)cc1NC1CCC(O)CC1
InChIInChI=1S/C12H16BrFN2O/c13-7-5-10(14)12(15)11(6-7)16-8-1-3-9(17)4-2-8/h5-6,8-9,16-17H,1-4,15H2
InChIKeyAFAYIDDXUCZOMF-UHFFFAOYSA-N
XLogP2.89
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol?
The IUPAC name of 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol (CID 146185256) is 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol.
What is the SMILES notation for 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol?
The canonical SMILES for 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol is Nc1c(F)cc(Br)cc1NC1CCC(O)CC1.
What is the InChIKey of 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol?
The InChIKey is AFAYIDDXUCZOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c13-7-5-10(14)12(15)11(6-7)16-8-1-3-9(17)4-2-8/h5-6,8-9,16-17H,1-4,15H2.
What are the key properties of 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol?
4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol has a molecular weight of 303.18 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromo-3-fluoroanilino)cyclohexan-1-ol is sourced from PubChem (CID 146185256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).