1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol

C24H17F11N2O2 — CID 87308266

IUPAC1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol
SMILESOC(CNC(c1cccc(Oc2ccnc(C(F)(F)F)c2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C24H17F11N2O2/c25-21(26,24(33,34)35)15-5-1-3-13(9-15)20(37-12-19(38)23(30,31)32)14-4-2-6-16(10-14)39-17-7-8-36-18(11-17)22(27,28)29/h1-11,19-20,37-38H,12H2
InChIKeyPJNUELLZAWVCFL-UHFFFAOYSA-N
MW574.39 g/mol
LogP7.15
Rot. Bonds8

About 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol

1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol (PubChem CID 87308266) has the molecular formula C24H17F11N2O2 and a molecular weight of 574.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol
PubChem CID87308266
Molecular FormulaC24H17F11N2O2
Molecular Weight574.39 g/mol
Exact Mass574.11
IUPAC Name1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol
SMILESOC(CNC(c1cccc(Oc2ccnc(C(F)(F)F)c2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C24H17F11N2O2/c25-21(26,24(33,34)35)15-5-1-3-13(9-15)20(37-12-19(38)23(30,31)32)14-4-2-6-16(10-14)39-17-7-8-36-18(11-17)22(27,28)29/h1-11,19-20,37-38H,12H2
InChIKeyPJNUELLZAWVCFL-UHFFFAOYSA-N
XLogP7.15
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.39
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol with MolForge

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Related Compounds

3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87873792
1,1,1-trifluoro-3-[[(3-phenoxyphenyl)-[3-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 87792580
(2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87969190
(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol
CID 10231739
3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 69343482
1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 18507176
1,1,1-trifluoro-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]-[3-(3-methylphenoxy)phenyl]methyl]amino]propan-2-ol
CID 87991264
(2R)-1,1,1-trifluoro-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]-[3-(3-methylphenoxy)phenyl]methyl]amino]propan-2-ol
CID 87968496
(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
(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87968827
(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87873226
(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 10239932

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol (CID 87308266) is 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol is OC(CNC(c1cccc(Oc2ccnc(C(F)(F)F)c2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol?
The InChIKey is PJNUELLZAWVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F11N2O2/c25-21(26,24(33,34)35)15-5-1-3-13(9-15)20(37-12-19(38)23(30,31)32)14-4-2-6-16(10-14)39-17-7-8-36-18(11-17)22(27,28)29/h1-11,19-20,37-38H,12H2.
What are the key properties of 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol?
1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol has a molecular weight of 574.39 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 87308266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).