3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C25H19F10NO3 — CID 87873792

IUPAC3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC(c1cccc(Oc2cccc(OC(F)F)c2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H19F10NO3/c26-22(27)39-19-9-3-8-18(12-19)38-17-7-2-5-15(11-17)21(36-13-20(37)24(30,31)32)14-4-1-6-16(10-14)23(28,29)25(33,34)35/h1-12,20-22,36-37H,13H2
InChIKeyZAJXTLWVOIDUOS-UHFFFAOYSA-N
MW571.41 g/mol
LogP7.34
Rot. Bonds10

About 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87873792) has the molecular formula C25H19F10NO3 and a molecular weight of 571.41 g/mol. Its IUPAC name is 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID87873792
Molecular FormulaC25H19F10NO3
Molecular Weight571.41 g/mol
Exact Mass571.12
IUPAC Name3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC(c1cccc(Oc2cccc(OC(F)F)c2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H19F10NO3/c26-22(27)39-19-9-3-8-18(12-19)38-17-7-2-5-15(11-17)21(36-13-20(37)24(30,31)32)14-4-1-6-16(10-14)23(28,29)25(33,34)35/h1-12,20-22,36-37H,13H2
InChIKeyZAJXTLWVOIDUOS-UHFFFAOYSA-N
XLogP7.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 18507176
3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 69343482
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-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11978779
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
1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]propan-2-ol
CID 10348119
(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87873226
(2R)-3-[[[3-(3-cyclopropylphenoxy)phenyl]-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87968827
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 87873792) is 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is OC(CNC(c1cccc(Oc2cccc(OC(F)F)c2)c1)c1cccc(C(F)(F)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZAJXTLWVOIDUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F10NO3/c26-22(27)39-19-9-3-8-18(12-19)38-17-7-2-5-15(11-17)21(36-13-20(37)24(30,31)32)14-4-1-6-16(10-14)23(28,29)25(33,34)35/h1-12,20-22,36-37H,13H2.
What are the key properties of 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 571.41 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[3-(difluoromethoxy)phenoxy]phenyl]-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87873792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).