1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine

C14H20F3NO2 — CID 115517719

IUPAC1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
SMILESCOc1cccc(CC(C)N)c1OCCCC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-10(18)9-11-5-3-6-12(19-2)13(11)20-8-4-7-14(15,16)17/h3,5-6,10H,4,7-9,18H2,1-2H3
InChIKeyUYURTPUGOGUSMN-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.31
Rot. Bonds7

About 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine

1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine (PubChem CID 115517719) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
PubChem CID115517719
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
SMILESCOc1cccc(CC(C)N)c1OCCCC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-10(18)9-11-5-3-6-12(19-2)13(11)20-8-4-7-14(15,16)17/h3,5-6,10H,4,7-9,18H2,1-2H3
InChIKeyUYURTPUGOGUSMN-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.31
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-[3-methoxy-2-(2-methoxyethoxy)phenyl]propan-2-amine
CID 60907501
1-[3-methoxy-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 60907892
1-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 61483304
[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]methanamine
CID 64552071
2-[2-(2-aminopropyl)-6-methoxyphenoxy]acetamide
CID 54929037
[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64567950
1-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]propan-2-amine
CID 60908017
1-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]propan-2-amine
CID 60906800
1-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]propan-2-amine
CID 60906569
1-[2-(2,3-dichloroprop-2-enoxy)-3-methoxyphenyl]propan-2-amine
CID 79173484
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589
1-[3-fluoro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615799

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine (CID 115517719) is 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine is COc1cccc(CC(C)N)c1OCCCC(F)(F)F.
What is the InChIKey of 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine?
The InChIKey is UYURTPUGOGUSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-10(18)9-11-5-3-6-12(19-2)13(11)20-8-4-7-14(15,16)17/h3,5-6,10H,4,7-9,18H2,1-2H3.
What are the key properties of 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine?
1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine has a molecular weight of 291.31 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine is sourced from PubChem (CID 115517719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).