3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol

C26H23ClF7NO3 — CID 131723484

IUPAC3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
SMILESCCc1cc(Oc2ccccc2CC(O)(NCc2cccc(OC(F)(F)C(F)F)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H23ClF7NO3/c1-2-17-13-19(10-11-21(17)27)37-22-9-4-3-7-18(22)14-24(36,26(32,33)34)35-15-16-6-5-8-20(12-16)38-25(30,31)23(28)29/h3-13,23,35-36H,2,14-15H2,1H3
InChIKeyVSEFKHNMTMKZSO-UHFFFAOYSA-N
MW565.91 g/mol
LogP7.51
Rot. Bonds11

About 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol

3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol (PubChem CID 131723484) has the molecular formula C26H23ClF7NO3 and a molecular weight of 565.91 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
PubChem CID131723484
Molecular FormulaC26H23ClF7NO3
Molecular Weight565.91 g/mol
Exact Mass565.13
IUPAC Name3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
SMILESCCc1cc(Oc2ccccc2CC(O)(NCc2cccc(OC(F)(F)C(F)F)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H23ClF7NO3/c1-2-17-13-19(10-11-21(17)27)37-22-9-4-3-7-18(22)14-24(36,26(32,33)34)35-15-16-6-5-8-20(12-16)38-25(30,31)23(28)29/h3-13,23,35-36H,2,14-15H2,1H3
InChIKeyVSEFKHNMTMKZSO-UHFFFAOYSA-N
XLogP7.51
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propan-2-ol
CID 158061886
3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 142665640
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CID 22261550
(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11978779
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CID 11635494
3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 10208763
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CID 157156361
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1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
(1S)-1-[2-(4-chloro-3-ethylphenoxy)phenyl]propan-1-ol
CID 103960549
4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane
CID 158022297

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol?
The IUPAC name of 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol (CID 131723484) is 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol.
What is the SMILES notation for 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol?
The canonical SMILES for 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol is CCc1cc(Oc2ccccc2CC(O)(NCc2cccc(OC(F)(F)C(F)F)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol?
The InChIKey is VSEFKHNMTMKZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF7NO3/c1-2-17-13-19(10-11-21(17)27)37-22-9-4-3-7-18(22)14-24(36,26(32,33)34)35-15-16-6-5-8-20(12-16)38-25(30,31)23(28)29/h3-13,23,35-36H,2,14-15H2,1H3.
What are the key properties of 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol?
3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol has a molecular weight of 565.91 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 131723484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).