2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol

C22H23F4NO3 — CID 170007205

IUPAC2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol
SMILESCC#CCCOc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)c1
InChIInChI=1S/C22H23F4NO3/c1-2-3-4-11-29-18-6-8-21(17(13-18)14-27-9-10-28)30-15-16-5-7-20(23)19(12-16)22(24,25)26/h5-8,12-13,27-28H,4,9-11,14-15H2,1H3
InChIKeyPNFYSOUHNNUWCW-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.30
Rot. Bonds10

About 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol

2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol (PubChem CID 170007205) has the molecular formula C22H23F4NO3 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol
PubChem CID170007205
Molecular FormulaC22H23F4NO3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol
SMILESCC#CCCOc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)c1
InChIInChI=1S/C22H23F4NO3/c1-2-3-4-11-29-18-6-8-21(17(13-18)14-27-9-10-28)30-15-16-5-7-20(23)19(12-16)22(24,25)26/h5-8,12-13,27-28H,4,9-11,14-15H2,1H3
InChIKeyPNFYSOUHNNUWCW-UHFFFAOYSA-N
XLogP4.30
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 176582611
2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 135397656
2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 168959504
10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 168959706
2-[[2-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]ethanol
CID 168958757
ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne
CID 168958792
(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
CID 168959897
N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804351
N-[(3-fluoro-4-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 107689325
2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720668
tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
CID 177260558
5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol
CID 168959542

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol (CID 170007205) is 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol is CC#CCCOc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)c1.
What is the InChIKey of 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol?
The InChIKey is PNFYSOUHNNUWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO3/c1-2-3-4-11-29-18-6-8-21(17(13-18)14-27-9-10-28)30-15-16-5-7-20(23)19(12-16)22(24,25)26/h5-8,12-13,27-28H,4,9-11,14-15H2,1H3.
What are the key properties of 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol?
2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol has a molecular weight of 425.42 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 170007205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).