(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C25H17Cl2F10NO2 — CID 11556350

IUPAC(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN(Cc1ccccc1C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F
InChIInChI=1S/C25H17Cl2F10NO2/c26-18-9-4-10-19(21(18)27)40-16-7-3-6-15(11-16)38(13-20(39)23(30,31)32)12-14-5-1-2-8-17(14)22(28,29)24(33,34)25(35,36)37/h1-11,20,39H,12-13H2/t20-/m1/s1
InChIKeyNWRAMWUACSERFB-HXUWFJFHSA-N
MW624.30 g/mol
LogP9.00
Rot. Bonds9

About (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 11556350) has the molecular formula C25H17Cl2F10NO2 and a molecular weight of 624.30 g/mol. Its IUPAC name is (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID11556350
Molecular FormulaC25H17Cl2F10NO2
Molecular Weight624.30 g/mol
Exact Mass623.05
IUPAC Name(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN(Cc1ccccc1C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F
InChIInChI=1S/C25H17Cl2F10NO2/c26-18-9-4-10-19(21(18)27)40-16-7-3-6-15(11-16)38(13-20(39)23(30,31)32)12-14-5-1-2-8-17(14)22(28,29)24(33,34)25(35,36)37/h1-11,20,39H,12-13H2/t20-/m1/s1
InChIKeyNWRAMWUACSERFB-HXUWFJFHSA-N
XLogP9.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.30
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 11556350) is (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is O[C@H](CN(Cc1ccccc1C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F.
What is the InChIKey of (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is NWRAMWUACSERFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H17Cl2F10NO2/c26-18-9-4-10-19(21(18)27)40-16-7-3-6-15(11-16)38(13-20(39)23(30,31)32)12-14-5-1-2-8-17(14)22(28,29)24(33,34)25(35,36)37/h1-11,20,39H,12-13H2/t20-/m1/s1.
What are the key properties of (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 624.30 g/mol, XLogP of 9.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 11556350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).