3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol

C17H17Cl2F3N2O2 — CID 70269952

IUPAC3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol
SMILESOc1cc(Cl)c(OCCCCNCc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C17H17Cl2F3N2O2/c18-14-7-13(25)8-15(19)16(14)26-6-2-1-5-23-10-12-4-3-11(9-24-12)17(20,21)22/h3-4,7-9,23,25H,1-2,5-6,10H2
InChIKeyZTUPWXDOINYWNQ-UHFFFAOYSA-N
MW409.24 g/mol
LogP5.06
Rot. Bonds8

About 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol

3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol (PubChem CID 70269952) has the molecular formula C17H17Cl2F3N2O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol
PubChem CID70269952
Molecular FormulaC17H17Cl2F3N2O2
Molecular Weight409.24 g/mol
Exact Mass408.06
IUPAC Name3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol
SMILESOc1cc(Cl)c(OCCCCNCc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C17H17Cl2F3N2O2/c18-14-7-13(25)8-15(19)16(14)26-6-2-1-5-23-10-12-4-3-11(9-24-12)17(20,21)22/h3-4,7-9,23,25H,1-2,5-6,10H2
InChIKeyZTUPWXDOINYWNQ-UHFFFAOYSA-N
XLogP5.06
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.24
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]hexoxy]phenol
CID 18504619
(2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid
CID 67647214
N-[3-(2,6-dichloro-4-hydroxyphenoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22006727
N-[3-(2,6-dichloro-4-hydroxyphenoxy)propyl]-4-(trifluoromethyl)benzamide
CID 23218369
N'-(2-methylpropyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propane-1,3-diamine
CID 114908451
cyclopropane;2-methoxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
CID 169111641
6-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-3-ol
CID 79794361
6-[(3,3,3-trifluoropropylamino)methyl]pyridin-3-ol
CID 79793918
4-(2-chloro-4-hydroxy-6-methylphenoxy)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 22006723
1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea
CID 88819947
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
CID 54396483
3,5-dichloro-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-2-yl]ethoxy]phenol
CID 18504647

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol (CID 70269952) is 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol is Oc1cc(Cl)c(OCCCCNCc2ccc(C(F)(F)F)cn2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol?
The InChIKey is ZTUPWXDOINYWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F3N2O2/c18-14-7-13(25)8-15(19)16(14)26-6-2-1-5-23-10-12-4-3-11(9-24-12)17(20,21)22/h3-4,7-9,23,25H,1-2,5-6,10H2.
What are the key properties of 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol?
3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol has a molecular weight of 409.24 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenol is sourced from PubChem (CID 70269952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).