3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride

C17H21ClF3NO — CID 17210670

IUPAC3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride
SMILESCC(C)CCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1.Cl
InChIInChI=1S/C17H20F3NO.ClH/c1-12(2)8-9-21-11-15-6-7-16(22-15)13-4-3-5-14(10-13)17(18,19)20;/h3-7,10,12,21H,8-9,11H2,1-2H3;1H
InChIKeyAJUZKTCCWMZTKQ-UHFFFAOYSA-N
MW347.81 g/mol
LogP5.52
Rot. Bonds6

About 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride

3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride (PubChem CID 17210670) has the molecular formula C17H21ClF3NO and a molecular weight of 347.81 g/mol. Its IUPAC name is 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride
PubChem CID17210670
Molecular FormulaC17H21ClF3NO
Molecular Weight347.81 g/mol
Exact Mass347.13
IUPAC Name3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride
SMILESCC(C)CCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1.Cl
InChIInChI=1S/C17H20F3NO.ClH/c1-12(2)8-9-21-11-15-6-7-16(22-15)13-4-3-5-14(10-13)17(18,19)20;/h3-7,10,12,21H,8-9,11H2,1-2H3;1H
InChIKeyAJUZKTCCWMZTKQ-UHFFFAOYSA-N
XLogP5.52
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.81
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-2-amine;hydrochloride
CID 17156683
3-morpholin-4-yl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine;dihydrochloride
CID 17195962
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-amine
CID 63086320
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
1-(oxolan-2-yl)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]methanamine;hydrochloride
CID 17151637
N-[(1-methylimidazol-2-yl)methyl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanamine
CID 75519213
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210608
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 55387081
4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine
CID 140508777
N-[[5-(3-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624804
2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
CID 122036729
2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-3-sulfonamide
CID 155948671

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride?
The IUPAC name of 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride (CID 17210670) is 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride?
The canonical SMILES for 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride is CC(C)CCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1.Cl.
What is the InChIKey of 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride?
The InChIKey is AJUZKTCCWMZTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO.ClH/c1-12(2)8-9-21-11-15-6-7-16(22-15)13-4-3-5-14(10-13)17(18,19)20;/h3-7,10,12,21H,8-9,11H2,1-2H3;1H.
What are the key properties of 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride?
3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride has a molecular weight of 347.81 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 17210670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).