2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C18H16ClF6NO — CID 11683023

IUPAC2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF6NO/c1-2-26(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)19)16(27,17(20,21)22)18(23,24)25/h3-10,27H,2,11H2,1H3
InChIKeyJGXYOLQIFQNEAN-UHFFFAOYSA-N
MW411.77 g/mol
LogP5.68
Rot. Bonds5

About 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11683023) has the molecular formula C18H16ClF6NO and a molecular weight of 411.77 g/mol. Its IUPAC name is 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11683023
Molecular FormulaC18H16ClF6NO
Molecular Weight411.77 g/mol
Exact Mass411.08
IUPAC Name2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF6NO/c1-2-26(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)19)16(27,17(20,21)22)18(23,24)25/h3-10,27H,2,11H2,1H3
InChIKeyJGXYOLQIFQNEAN-UHFFFAOYSA-N
XLogP5.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.77
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11683023) is 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is JGXYOLQIFQNEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF6NO/c1-2-26(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)19)16(27,17(20,21)22)18(23,24)25/h3-10,27H,2,11H2,1H3.
What are the key properties of 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 411.77 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(ethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11683023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).