4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol

C12H17ClFN3O — CID 103552501

IUPAC4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol
SMILESNc1cc(N)c(NC2CCC(O)CC2)c(F)c1Cl
InChIInChI=1S/C12H17ClFN3O/c13-10-8(15)5-9(16)12(11(10)14)17-6-1-3-7(18)4-2-6/h5-7,17-18H,1-4,15-16H2
InChIKeyRPWMKJZHCRWHEM-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.36
Rot. Bonds2

About 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol

4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol (PubChem CID 103552501) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol
PubChem CID103552501
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol
SMILESNc1cc(N)c(NC2CCC(O)CC2)c(F)c1Cl
InChIInChI=1S/C12H17ClFN3O/c13-10-8(15)5-9(16)12(11(10)14)17-6-1-3-7(18)4-2-6/h5-7,17-18H,1-4,15-16H2
InChIKeyRPWMKJZHCRWHEM-UHFFFAOYSA-N
XLogP2.36
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol?
The IUPAC name of 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol (CID 103552501) is 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol.
What is the SMILES notation for 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol?
The canonical SMILES for 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol is Nc1cc(N)c(NC2CCC(O)CC2)c(F)c1Cl.
What is the InChIKey of 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol?
The InChIKey is RPWMKJZHCRWHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c13-10-8(15)5-9(16)12(11(10)14)17-6-1-3-7(18)4-2-6/h5-7,17-18H,1-4,15-16H2.
What are the key properties of 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol?
4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol has a molecular weight of 273.74 g/mol, XLogP of 2.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diamino-3-chloro-2-fluoroanilino)cyclohexan-1-ol is sourced from PubChem (CID 103552501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).