3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol

C22H19BrF3NO2 — CID 69343482

IUPAC3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC(c1cccc(Br)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C22H19BrF3NO2/c23-17-8-4-6-15(12-17)21(27-14-20(28)22(24,25)26)16-7-5-11-19(13-16)29-18-9-2-1-3-10-18/h1-13,20-21,27-28H,14H2
InChIKeyCRUUJBUYAQLRQW-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.84
Rot. Bonds7

About 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 69343482) has the molecular formula C22H19BrF3NO2 and a molecular weight of 466.30 g/mol. Its IUPAC name is 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID69343482
Molecular FormulaC22H19BrF3NO2
Molecular Weight466.30 g/mol
Exact Mass465.06
IUPAC Name3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC(c1cccc(Br)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C22H19BrF3NO2/c23-17-8-4-6-15(12-17)21(27-14-20(28)22(24,25)26)16-7-5-11-19(13-16)29-18-9-2-1-3-10-18/h1-13,20-21,27-28H,14H2
InChIKeyCRUUJBUYAQLRQW-UHFFFAOYSA-N
XLogP5.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-3-[[(3-phenoxyphenyl)-[3-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 87792580
1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 18507176
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
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-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11978779
(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-[[[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-(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
3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 67204885
1-(3-bromophenyl)-2,2,2-trifluoroethanol
CID 23423062

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 69343482) is 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol is OC(CNC(c1cccc(Br)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is CRUUJBUYAQLRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3NO2/c23-17-8-4-6-15(12-17)21(27-14-20(28)22(24,25)26)16-7-5-11-19(13-16)29-18-9-2-1-3-10-18/h1-13,20-21,27-28H,14H2.
What are the key properties of 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 466.30 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 69343482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).