2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol

C12H16F3NO2 — CID 117412088

IUPAC2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol
SMILESCOc1ccc(C(F)(F)F)c(CCCCN)c1O
InChIInChI=1S/C12H16F3NO2/c1-18-10-6-5-9(12(13,14)15)8(11(10)17)4-2-3-7-16/h5-6,17H,2-4,7,16H2,1H3
InChIKeyPAWKDDDPCOYKSQ-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.70
Rot. Bonds5

About 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol

2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol (PubChem CID 117412088) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol
PubChem CID117412088
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol
SMILESCOc1ccc(C(F)(F)F)c(CCCCN)c1O
InChIInChI=1S/C12H16F3NO2/c1-18-10-6-5-9(12(13,14)15)8(11(10)17)4-2-3-7-16/h5-6,17H,2-4,7,16H2,1H3
InChIKeyPAWKDDDPCOYKSQ-UHFFFAOYSA-N
XLogP2.70
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.70
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

2-(3-aminopropyl)-3-iodo-6-methoxyphenol
CID 170867530
3-methoxy-6-(trifluoromethyl)benzene-1,2-diol
CID 84675773
4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine
CID 117327075
[2-bromo-6-methoxy-3-(trifluoromethyl)phenyl]methanamine
CID 171019511
2-(3-aminopropyl)-3-(trifluoromethyl)phenol
CID 117311849
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 117471835
4-[2-fluoro-6-methoxy-3-(methoxymethyl)phenyl]butan-1-amine
CID 117355397
2-(1-aminocyclopentyl)-6-methoxy-3-(trifluoromethyl)phenol
CID 117439908
3-(6-fluoro-2,3-dimethoxyphenyl)propan-1-amine
CID 117304223
3-(2-chloro-3,6-dimethoxyphenyl)propan-1-amine
CID 84793335
6-methoxy-3-methyl-2-propylphenol
CID 170766303
4-(2,7-dimethoxynaphthalen-1-yl)butan-1-amine
CID 117402236

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol?
The IUPAC name of 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol (CID 117412088) is 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol is COc1ccc(C(F)(F)F)c(CCCCN)c1O.
What is the InChIKey of 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol?
The InChIKey is PAWKDDDPCOYKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-18-10-6-5-9(12(13,14)15)8(11(10)17)4-2-3-7-16/h5-6,17H,2-4,7,16H2,1H3.
What are the key properties of 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol?
2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol has a molecular weight of 263.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol is sourced from PubChem (CID 117412088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).