N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine

C23H30F3NO — CID 173414314

IUPACN,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine
SMILESCCC(c1ccc(OCCCN(CC)CC)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H30F3NO/c1-4-22(19-9-7-10-20(17-19)23(24,25)26)18-11-13-21(14-12-18)28-16-8-15-27(5-2)6-3/h7,9-14,17,22H,4-6,8,15-16H2,1-3H3
InChIKeySORVSQSDTLFYNR-UHFFFAOYSA-N
MW393.49 g/mol
LogP6.36
Rot. Bonds10

About N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine

N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine (PubChem CID 173414314) has the molecular formula C23H30F3NO and a molecular weight of 393.49 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine
PubChem CID173414314
Molecular FormulaC23H30F3NO
Molecular Weight393.49 g/mol
Exact Mass393.23
IUPAC NameN,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine
SMILESCCC(c1ccc(OCCCN(CC)CC)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H30F3NO/c1-4-22(19-9-7-10-20(17-19)23(24,25)26)18-11-13-21(14-12-18)28-16-8-15-27(5-2)6-3/h7,9-14,17,22H,4-6,8,15-16H2,1-3H3
InChIKeySORVSQSDTLFYNR-UHFFFAOYSA-N
XLogP6.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 2993848
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 2993847
N-ethyl-2-[ethyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetamide
CID 60592990
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine
CID 141074168
4-(4-tert-butylphenoxy)-N,N-diethylbutan-1-amine
CID 2058010
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
CID 70452860
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
2-[1-[3-(trifluoromethyl)phenyl]propyl]-1H-pyrrole
CID 90932009
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine (CID 173414314) is N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine is CCC(c1ccc(OCCCN(CC)CC)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine?
The InChIKey is SORVSQSDTLFYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3NO/c1-4-22(19-9-7-10-20(17-19)23(24,25)26)18-11-13-21(14-12-18)28-16-8-15-27(5-2)6-3/h7,9-14,17,22H,4-6,8,15-16H2,1-3H3.
What are the key properties of N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine has a molecular weight of 393.49 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine is sourced from PubChem (CID 173414314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).