3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol

C18H28F3NO2 — CID 143869125

IUPAC3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
SMILESCCCCCCCOc1ccc(CNCCCO)cc1C(F)(F)F
InChIInChI=1S/C18H28F3NO2/c1-2-3-4-5-6-12-24-17-9-8-15(14-22-10-7-11-23)13-16(17)18(19,20)21/h8-9,13,22-23H,2-7,10-12,14H2,1H3
InChIKeyYDLCPJJGVXPRLP-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.53
Rot. Bonds12

About 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol

3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol (PubChem CID 143869125) has the molecular formula C18H28F3NO2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
PubChem CID143869125
Molecular FormulaC18H28F3NO2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
SMILESCCCCCCCOc1ccc(CNCCCO)cc1C(F)(F)F
InChIInChI=1S/C18H28F3NO2/c1-2-3-4-5-6-12-24-17-9-8-15(14-22-10-7-11-23)13-16(17)18(19,20)21/h8-9,13,22-23H,2-7,10-12,14H2,1H3
InChIKeyYDLCPJJGVXPRLP-UHFFFAOYSA-N
XLogP4.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.53
H-Bond Donors ≤ 52
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-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
N-[[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80700225
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 63319928
N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320023
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945

Frequently Asked Questions

What is the IUPAC name of 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol?
The IUPAC name of 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol (CID 143869125) is 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol is CCCCCCCOc1ccc(CNCCCO)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol?
The InChIKey is YDLCPJJGVXPRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3NO2/c1-2-3-4-5-6-12-24-17-9-8-15(14-22-10-7-11-23)13-16(17)18(19,20)21/h8-9,13,22-23H,2-7,10-12,14H2,1H3.
What are the key properties of 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol?
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol has a molecular weight of 347.42 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol is sourced from PubChem (CID 143869125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).