3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol

C12H16ClFN2O — CID 66077872

IUPAC3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H16ClFN2O/c1-16(6-7-2-8(17)3-7)12-5-10(14)9(13)4-11(12)15/h4-5,7-8,17H,2-3,6,15H2,1H3
InChIKeySPJXMVVYBRAXET-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.27
Rot. Bonds3

About 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol

3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol (PubChem CID 66077872) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol
PubChem CID66077872
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H16ClFN2O/c1-16(6-7-2-8(17)3-7)12-5-10(14)9(13)4-11(12)15/h4-5,7-8,17H,2-3,6,15H2,1H3
InChIKeySPJXMVVYBRAXET-UHFFFAOYSA-N
XLogP2.27
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.27
H-Bond Donors ≤ 52
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 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol (CID 66077872) is 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol is CN(CC1CC(O)C1)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol?
The InChIKey is SPJXMVVYBRAXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-16(6-7-2-8(17)3-7)12-5-10(14)9(13)4-11(12)15/h4-5,7-8,17H,2-3,6,15H2,1H3.
What are the key properties of 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol?
3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol has a molecular weight of 258.72 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 66077872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).