ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol

C22H30F3NO3 — CID 144539777

IUPACethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
SMILESCC.COc1cc(CCC(C)NCc2ccc(C(F)(F)F)cc2OC)ccc1O
InChIInChI=1S/C20H24F3NO3.C2H6/c1-13(4-5-14-6-9-17(25)19(10-14)27-3)24-12-15-7-8-16(20(21,22)23)11-18(15)26-2;1-2/h6-11,13,24-25H,4-5,12H2,1-3H3;1-2H3
InChIKeyDRLQYDFUUWGGBF-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.57
Rot. Bonds8

About ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol

ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol (PubChem CID 144539777) has the molecular formula C22H30F3NO3 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol.

Molecular Properties

Compound Nameethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
PubChem CID144539777
Molecular FormulaC22H30F3NO3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Nameethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
SMILESCC.COc1cc(CCC(C)NCc2ccc(C(F)(F)F)cc2OC)ccc1O
InChIInChI=1S/C20H24F3NO3.C2H6/c1-13(4-5-14-6-9-17(25)19(10-14)27-3)24-12-15-7-8-16(20(21,22)23)11-18(15)26-2;1-2/h6-11,13,24-25H,4-5,12H2,1-3H3;1-2H3
InChIKeyDRLQYDFUUWGGBF-UHFFFAOYSA-N
XLogP5.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
CID 71277050
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol;ethane
CID 144539772
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol
CID 71276956
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
2-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]methyl]phenol
CID 168972893
2-methoxy-4-[3-methyl-3-[[4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
CID 71277035
4-[5-(4-tert-butylphenyl)-3-methylpentyl]-2-methoxyphenol;methane
CID 161393125
2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69018228
4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol
CID 71276995
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
2-methoxy-4-[(3S)-3-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]pentyl]phenol
CID 147848254
(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 30982638

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol?
The IUPAC name of ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol (CID 144539777) is ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol.
What is the SMILES notation for ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol?
The canonical SMILES for ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol is CC.COc1cc(CCC(C)NCc2ccc(C(F)(F)F)cc2OC)ccc1O.
What is the InChIKey of ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol?
The InChIKey is DRLQYDFUUWGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3.C2H6/c1-13(4-5-14-6-9-17(25)19(10-14)27-3)24-12-15-7-8-16(20(21,22)23)11-18(15)26-2;1-2/h6-11,13,24-25H,4-5,12H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol?
ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol has a molecular weight of 413.48 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol is sourced from PubChem (CID 144539777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).