(2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C26H17ClF13NO2 — CID 10168550

IUPAC(2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C26H17ClF13NO2/c27-20-8-7-18(11-19(20)23(30,31)32)43-17-6-2-5-16(10-17)41(13-21(42)24(33,34)35)12-14-3-1-4-15(9-14)22(28,29)25(36,37)26(38,39)40/h1-11,21,42H,12-13H2/t21-/m1/s1
InChIKeyBOTFWALRRFIFLJ-OAQYLSRUSA-N
MW657.85 g/mol
LogP9.37
Rot. Bonds9

About (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10168550) has the molecular formula C26H17ClF13NO2 and a molecular weight of 657.85 g/mol. Its IUPAC name is (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID10168550
Molecular FormulaC26H17ClF13NO2
Molecular Weight657.85 g/mol
Exact Mass657.07
IUPAC Name(2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C26H17ClF13NO2/c27-20-8-7-18(11-19(20)23(30,31)32)43-17-6-2-5-16(10-17)41(13-21(42)24(33,34)35)12-14-3-1-4-15(9-14)22(28,29)25(36,37)26(38,39)40/h1-11,21,42H,12-13H2/t21-/m1/s1
InChIKeyBOTFWALRRFIFLJ-OAQYLSRUSA-N
XLogP9.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(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-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10168550) is (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(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-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c1)C(F)(F)F.
What is the InChIKey of (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BOTFWALRRFIFLJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H17ClF13NO2/c27-20-8-7-18(11-19(20)23(30,31)32)43-17-6-2-5-16(10-17)41(13-21(42)24(33,34)35)12-14-3-1-4-15(9-14)22(28,29)25(36,37)26(38,39)40/h1-11,21,42H,12-13H2/t21-/m1/s1.
What are the key properties of (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 657.85 g/mol, XLogP of 9.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10168550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).