3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol

C12H18ClFN2O — CID 66078408

IUPAC3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol
SMILESCC(C)N(CCCO)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2O/c1-8(2)16(4-3-5-17)12-7-10(14)9(13)6-11(12)15/h6-8,17H,3-5,15H2,1-2H3
InChIKeyVBXZLLKHTTVIEA-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.66
Rot. Bonds5

About 3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol

3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol (PubChem CID 66078408) has the molecular formula C12H18ClFN2O and a molecular weight of 260.74 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol
PubChem CID66078408
Molecular FormulaC12H18ClFN2O
Molecular Weight260.74 g/mol
Exact Mass260.11
IUPAC Name3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol
SMILESCC(C)N(CCCO)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2O/c1-8(2)16(4-3-5-17)12-7-10(14)9(13)6-11(12)15/h6-8,17H,3-5,15H2,1-2H3
InChIKeyVBXZLLKHTTVIEA-UHFFFAOYSA-N
XLogP2.66
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.66
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-propan-2-ylanilino)propan-1-ol?
The IUPAC name of 3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol (CID 66078408) is 3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol.
What is the SMILES notation for 3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol?
The canonical SMILES for 3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol is CC(C)N(CCCO)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol?
The InChIKey is VBXZLLKHTTVIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O/c1-8(2)16(4-3-5-17)12-7-10(14)9(13)6-11(12)15/h6-8,17H,3-5,15H2,1-2H3.
What are the key properties of 3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol?
3-(2-amino-4-chloro-5-fluoro-N-propan-2-ylanilino)propan-1-ol has a molecular weight of 260.74 g/mol, XLogP of 2.66, 5 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-propan-2-ylanilino)propan-1-ol is sourced from PubChem (CID 66078408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).