3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine

C15H22F3NO2 — CID 115575536

IUPAC3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO2/c1-2-3-10-20-11-4-9-19-12-13-5-7-14(8-6-13)21-15(16,17)18/h5-8,19H,2-4,9-12H2,1H3
InChIKeyPIPZYHRKOVZCFL-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.88
Rot. Bonds10

About 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine

3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine (PubChem CID 115575536) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
PubChem CID115575536
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO2/c1-2-3-10-20-11-4-9-19-12-13-5-7-14(8-6-13)21-15(16,17)18/h5-8,19H,2-4,9-12H2,1H3
InChIKeyPIPZYHRKOVZCFL-UHFFFAOYSA-N
XLogP3.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.88
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

N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
CID 103992724
6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
CID 107844502
2-butoxy-N-[(4-methoxyphenyl)methyl]ethanamine
CID 55137655
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
2-butoxy-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 61171818
N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528830
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine (CID 115575536) is 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine is CCCCOCCCNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is PIPZYHRKOVZCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-2-3-10-20-11-4-9-19-12-13-5-7-14(8-6-13)21-15(16,17)18/h5-8,19H,2-4,9-12H2,1H3.
What are the key properties of 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115575536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).