1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol

C13H18ClFN2O — CID 66079417

IUPAC1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol
SMILESNc1cc(Cl)c(F)cc1NCC1(O)CCCCC1
InChIInChI=1S/C13H18ClFN2O/c14-9-6-11(16)12(7-10(9)15)17-8-13(18)4-2-1-3-5-13/h6-7,17-18H,1-5,8,16H2
InChIKeyDAZJAEOMDQXKIP-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.17
Rot. Bonds3

About 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol

1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol (PubChem CID 66079417) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol
PubChem CID66079417
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol
SMILESNc1cc(Cl)c(F)cc1NCC1(O)CCCCC1
InChIInChI=1S/C13H18ClFN2O/c14-9-6-11(16)12(7-10(9)15)17-8-13(18)4-2-1-3-5-13/h6-7,17-18H,1-5,8,16H2
InChIKeyDAZJAEOMDQXKIP-UHFFFAOYSA-N
XLogP3.17
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.17
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 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol (CID 66079417) is 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol is Nc1cc(Cl)c(F)cc1NCC1(O)CCCCC1.
What is the InChIKey of 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol?
The InChIKey is DAZJAEOMDQXKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c14-9-6-11(16)12(7-10(9)15)17-8-13(18)4-2-1-3-5-13/h6-7,17-18H,1-5,8,16H2.
What are the key properties of 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol?
1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol has a molecular weight of 272.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 66079417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).