2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol

C17H19ClFNO — CID 11688120

IUPAC2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol
SMILESCC(CO)N(c1ccc(F)c(Cl)c1)C(C)c1ccccc1
InChIInChI=1S/C17H19ClFNO/c1-12(11-21)20(13(2)14-6-4-3-5-7-14)15-8-9-17(19)16(18)10-15/h3-10,12-13,21H,11H2,1-2H3
InChIKeyXJGDMXUZPNAYAQ-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.43
Rot. Bonds5

About 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol

2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol (PubChem CID 11688120) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol
PubChem CID11688120
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol
SMILESCC(CO)N(c1ccc(F)c(Cl)c1)C(C)c1ccccc1
InChIInChI=1S/C17H19ClFNO/c1-12(11-21)20(13(2)14-6-4-3-5-7-14)15-8-9-17(19)16(18)10-15/h3-10,12-13,21H,11H2,1-2H3
InChIKeyXJGDMXUZPNAYAQ-UHFFFAOYSA-N
XLogP4.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol?
The IUPAC name of 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol (CID 11688120) is 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol.
What is the SMILES notation for 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol?
The canonical SMILES for 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol is CC(CO)N(c1ccc(F)c(Cl)c1)C(C)c1ccccc1.
What is the InChIKey of 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol?
The InChIKey is XJGDMXUZPNAYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-12(11-21)20(13(2)14-6-4-3-5-7-14)15-8-9-17(19)16(18)10-15/h3-10,12-13,21H,11H2,1-2H3.
What are the key properties of 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol?
2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol has a molecular weight of 307.80 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-fluoro-N-(1-phenylethyl)anilino]propan-1-ol is sourced from PubChem (CID 11688120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).