3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C22H25F4NO2 — CID 67204885

IUPAC3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC(c1cccc(Oc2ccc(F)cc2)c1)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C22H25F4NO2/c23-17-9-11-18(12-10-17)29-19-8-4-7-16(13-19)21(15-5-2-1-3-6-15)27-14-20(28)22(24,25)26/h4,7-13,15,20-21,27-28H,1-3,5-6,14H2
InChIKeyGQTAQOOPUSHISV-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.75
Rot. Bonds7

About 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 67204885) has the molecular formula C22H25F4NO2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID67204885
Molecular FormulaC22H25F4NO2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC(c1cccc(Oc2ccc(F)cc2)c1)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C22H25F4NO2/c23-17-9-11-18(12-10-17)29-19-8-4-7-16(13-19)21(15-5-2-1-3-6-15)27-14-20(28)22(24,25)26/h4,7-13,15,20-21,27-28H,1-3,5-6,14H2
InChIKeyGQTAQOOPUSHISV-UHFFFAOYSA-N
XLogP5.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

1,1,1-trifluoro-3-[[[3-(4-fluorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]propan-2-ol
CID 18507176
3-[[cyclopropyl(phenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 113350008
3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 90301068
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-(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
N-[cyclopentyl-(3-methoxyphenyl)methyl]ethanamine
CID 60797775
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
(S)-cyclohexyl-(3-phenoxyphenyl)methanamine;hydrochloride
CID 171220083
3-[N-[cyclohexyl(trifluoromethoxy)methyl]-3-(3-propan-2-ylphenoxy)anilino]-1,1,1-trifluoropropan-2-ol
CID 87184880

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 67204885) is 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is OC(CNC(c1cccc(Oc2ccc(F)cc2)c1)C1CCCCC1)C(F)(F)F.
What is the InChIKey of 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GQTAQOOPUSHISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4NO2/c23-17-9-11-18(12-10-17)29-19-8-4-7-16(13-19)21(15-5-2-1-3-6-15)27-14-20(28)22(24,25)26/h4,7-13,15,20-21,27-28H,1-3,5-6,14H2.
What are the key properties of 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 411.44 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[3-(4-fluorophenoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 67204885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).