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

C27H23F10NO2 — CID 10210412

IUPAC3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cccc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)C(F)(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIInChI=1S/C27H23F10NO2/c1-2-17-6-4-10-21(13-17)40-22-11-5-9-20(14-22)38(16-23(39)25(30,31)32)15-18-7-3-8-19(12-18)24(28,29)26(33,34)27(35,36)37/h3-14,23,39H,2,15-16H2,1H3
InChIKeyUPOGHWMKBBDHRU-UHFFFAOYSA-N
MW583.47 g/mol
LogP8.26
Rot. Bonds10

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

3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10210412) has the molecular formula C27H23F10NO2 and a molecular weight of 583.47 g/mol. Its IUPAC name is 3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID10210412
Molecular FormulaC27H23F10NO2
Molecular Weight583.47 g/mol
Exact Mass583.16
IUPAC Name3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cccc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)C(F)(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIInChI=1S/C27H23F10NO2/c1-2-17-6-4-10-21(13-17)40-22-11-5-9-20(14-22)38(16-23(39)25(30,31)32)15-18-7-3-8-19(12-18)24(28,29)26(33,34)27(35,36)37/h3-14,23,39H,2,15-16H2,1H3
InChIKeyUPOGHWMKBBDHRU-UHFFFAOYSA-N
XLogP8.26
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.47
LogP ≤ 58.26
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 3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10210412) is 3-[3-(3-ethylphenoxy)-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 3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is CCc1cccc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)C(F)(F)F)c3)CC(O)C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UPOGHWMKBBDHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F10NO2/c1-2-17-6-4-10-21(13-17)40-22-11-5-9-20(14-22)38(16-23(39)25(30,31)32)15-18-7-3-8-19(12-18)24(28,29)26(33,34)27(35,36)37/h3-14,23,39H,2,15-16H2,1H3.
What are the key properties of 3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 583.47 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10210412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).