2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H18ClF6NO — CID 11611604

IUPAC2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18ClF6NO/c1-2-27(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)20)17(28,18(21,22)23)19(24,25)26/h3-9,12,28H,2,10-11H2,1H3
InChIKeyIUJVGMXTNWYJCB-UHFFFAOYSA-N
MW425.80 g/mol
LogP5.72
Rot. Bonds6

About 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11611604) has the molecular formula C19H18ClF6NO and a molecular weight of 425.80 g/mol. Its IUPAC name is 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11611604
Molecular FormulaC19H18ClF6NO
Molecular Weight425.80 g/mol
Exact Mass425.10
IUPAC Name2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18ClF6NO/c1-2-27(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)20)17(28,18(21,22)23)19(24,25)26/h3-9,12,28H,2,10-11H2,1H3
InChIKeyIUJVGMXTNWYJCB-UHFFFAOYSA-N
XLogP5.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.80
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11611604) is 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is IUJVGMXTNWYJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF6NO/c1-2-27(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)20)17(28,18(21,22)23)19(24,25)26/h3-9,12,28H,2,10-11H2,1H3.
What are the key properties of 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 425.80 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[ethyl(2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11611604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).