(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol

C29H25F10NO2 — CID 10210995

IUPAC(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
SMILESO[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
InChIInChI=1S/C29H25F10NO2/c30-26(31,28(35,36)29(37,38)39)21-8-3-5-18(13-21)16-40(17-25(41)27(32,33)34)22-9-4-10-23(15-22)42-24-12-11-19-6-1-2-7-20(19)14-24/h3-5,8-15,25,41H,1-2,6-7,16-17H2/t25-/m1/s1
InChIKeyGZBPYOXWXVPULN-RUZDIDTESA-N
MW609.50 g/mol
LogP8.58
Rot. Bonds9

About (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol (PubChem CID 10210995) has the molecular formula C29H25F10NO2 and a molecular weight of 609.50 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
PubChem CID10210995
Molecular FormulaC29H25F10NO2
Molecular Weight609.50 g/mol
Exact Mass609.17
IUPAC Name(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
SMILESO[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
InChIInChI=1S/C29H25F10NO2/c30-26(31,28(35,36)29(37,38)39)21-8-3-5-18(13-21)16-40(17-25(41)27(32,33)34)22-9-4-10-23(15-22)42-24-12-11-19-6-1-2-7-20(19)14-24/h3-5,8-15,25,41H,1-2,6-7,16-17H2/t25-/m1/s1
InChIKeyGZBPYOXWXVPULN-RUZDIDTESA-N
XLogP8.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.50
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol (CID 10210995) is (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol is O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?
The InChIKey is GZBPYOXWXVPULN-RUZDIDTESA-N. The full InChI is InChI=1S/C29H25F10NO2/c30-26(31,28(35,36)29(37,38)39)21-8-3-5-18(13-21)16-40(17-25(41)27(32,33)34)22-9-4-10-23(15-22)42-24-12-11-19-6-1-2-7-20(19)14-24/h3-5,8-15,25,41H,1-2,6-7,16-17H2/t25-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol has a molecular weight of 609.50 g/mol, XLogP of 8.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol is sourced from PubChem (CID 10210995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).