1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol

C14H18ClF2NOSi — CID 168640134

IUPAC1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol
SMILESC[Si](C)(C)C#Cc1ccc(NCC(O)CCl)c(F)c1F
InChIInChI=1S/C14H18ClF2NOSi/c1-20(2,3)7-6-10-4-5-12(14(17)13(10)16)18-9-11(19)8-15/h4-5,11,18-19H,8-9H2,1-3H3
InChIKeyGRHAZRXKMAEBEA-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.21
Rot. Bonds4

About 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol

1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol (PubChem CID 168640134) has the molecular formula C14H18ClF2NOSi and a molecular weight of 317.84 g/mol. Its IUPAC name is 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol
PubChem CID168640134
Molecular FormulaC14H18ClF2NOSi
Molecular Weight317.84 g/mol
Exact Mass317.08
IUPAC Name1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol
SMILESC[Si](C)(C)C#Cc1ccc(NCC(O)CCl)c(F)c1F
InChIInChI=1S/C14H18ClF2NOSi/c1-20(2,3)7-6-10-4-5-12(14(17)13(10)16)18-9-11(19)8-15/h4-5,11,18-19H,8-9H2,1-3H3
InChIKeyGRHAZRXKMAEBEA-UHFFFAOYSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol (CID 168640134) is 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol is C[Si](C)(C)C#Cc1ccc(NCC(O)CCl)c(F)c1F.
What is the InChIKey of 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol?
The InChIKey is GRHAZRXKMAEBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NOSi/c1-20(2,3)7-6-10-4-5-12(14(17)13(10)16)18-9-11(19)8-15/h4-5,11,18-19H,8-9H2,1-3H3.
What are the key properties of 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol?
1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol has a molecular weight of 317.84 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol is sourced from PubChem (CID 168640134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).