3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine

C14H20F3NO2 — CID 89492673

IUPAC3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine
SMILESCC(C)(C)c1cc(OC(F)(F)F)ccc1OCCCN
InChIInChI=1S/C14H20F3NO2/c1-13(2,3)11-9-10(20-14(15,16)17)5-6-12(11)19-8-4-7-18/h5-6,9H,4,7-8,18H2,1-3H3
InChIKeyLSISUJVMFHLKKV-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.61
Rot. Bonds5

About 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine

3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine (PubChem CID 89492673) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine
PubChem CID89492673
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine
SMILESCC(C)(C)c1cc(OC(F)(F)F)ccc1OCCCN
InChIInChI=1S/C14H20F3NO2/c1-13(2,3)11-9-10(20-14(15,16)17)5-6-12(11)19-8-4-7-18/h5-6,9H,4,7-8,18H2,1-3H3
InChIKeyLSISUJVMFHLKKV-UHFFFAOYSA-N
XLogP3.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea
CID 89492902
1,2-ditert-butyl-4-(trifluoromethoxy)benzene
CID 153490283
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentan-1-amine
CID 65256212
2-(3-tert-butyl-4-methoxyphenoxy)ethanamine
CID 96672635
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382
2-[4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 163408359
3-[2-(2-fluoropropan-2-yl)phenoxy]propan-1-amine
CID 115027439
1-amino-4-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 64812535
(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171228299
2-[4-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenoxy]ethanamine
CID 163408376
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine?
The IUPAC name of 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine (CID 89492673) is 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine.
What is the SMILES notation for 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine?
The canonical SMILES for 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine is CC(C)(C)c1cc(OC(F)(F)F)ccc1OCCCN.
What is the InChIKey of 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine?
The InChIKey is LSISUJVMFHLKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-13(2,3)11-9-10(20-14(15,16)17)5-6-12(11)19-8-4-7-18/h5-6,9H,4,7-8,18H2,1-3H3.
What are the key properties of 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine?
3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine has a molecular weight of 291.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine is sourced from PubChem (CID 89492673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).