2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol

C19H28F3NO3 — CID 154865458

IUPAC2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol
SMILESCC(C)CC(NCC1(OCCO)CCOC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H28F3NO3/c1-14(2)10-17(15-4-3-5-16(11-15)19(20,21)22)23-12-18(26-9-7-24)6-8-25-13-18/h3-5,11,14,17,23-24H,6-10,12-13H2,1-2H3
InChIKeyFHBBCKKRRWNOQW-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.55
Rot. Bonds9

About 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol

2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol (PubChem CID 154865458) has the molecular formula C19H28F3NO3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol
PubChem CID154865458
Molecular FormulaC19H28F3NO3
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Name2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol
SMILESCC(C)CC(NCC1(OCCO)CCOC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H28F3NO3/c1-14(2)10-17(15-4-3-5-16(11-15)19(20,21)22)23-12-18(26-9-7-24)6-8-25-13-18/h3-5,11,14,17,23-24H,6-10,12-13H2,1-2H3
InChIKeyFHBBCKKRRWNOQW-UHFFFAOYSA-N
XLogP3.55
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol?
The IUPAC name of 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol (CID 154865458) is 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol.
What is the SMILES notation for 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol?
The canonical SMILES for 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol is CC(C)CC(NCC1(OCCO)CCOC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol?
The InChIKey is FHBBCKKRRWNOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO3/c1-14(2)10-17(15-4-3-5-16(11-15)19(20,21)22)23-12-18(26-9-7-24)6-8-25-13-18/h3-5,11,14,17,23-24H,6-10,12-13H2,1-2H3.
What are the key properties of 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol?
2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol has a molecular weight of 375.43 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]amino]methyl]oxolan-3-yl]oxyethanol is sourced from PubChem (CID 154865458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).