[1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol

C13H18ClFN2O — CID 66076671

IUPAC[1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol
SMILESNc1cc(Cl)c(F)cc1NC1(CO)CCCCC1
InChIInChI=1S/C13H18ClFN2O/c14-9-6-11(16)12(7-10(9)15)17-13(8-18)4-2-1-3-5-13/h6-7,17-18H,1-5,8,16H2
InChIKeyPAKVDCWYMJJWCO-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.17
Rot. Bonds3

About [1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol

[1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol (PubChem CID 66076671) 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)cyclohexyl]methanol.

Molecular Properties

Compound Name[1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol
PubChem CID66076671
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name[1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol
SMILESNc1cc(Cl)c(F)cc1NC1(CO)CCCCC1
InChIInChI=1S/C13H18ClFN2O/c14-9-6-11(16)12(7-10(9)15)17-13(8-18)4-2-1-3-5-13/h6-7,17-18H,1-5,8,16H2
InChIKeyPAKVDCWYMJJWCO-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)cyclohexyl]methanol?
The IUPAC name of [1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol (CID 66076671) is [1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol.
What is the SMILES notation for [1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol?
The canonical SMILES for [1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol is Nc1cc(Cl)c(F)cc1NC1(CO)CCCCC1.
What is the InChIKey of [1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol?
The InChIKey is PAKVDCWYMJJWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c14-9-6-11(16)12(7-10(9)15)17-13(8-18)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)cyclohexyl]methanol?
[1-(2-amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol 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)cyclohexyl]methanol is sourced from PubChem (CID 66076671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).