N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine

C15H22F3NO — CID 63319928

IUPACN-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
SMILESCCCCOc1ccc(CNC(C)C)cc1C(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-4-5-8-20-14-7-6-12(10-19-11(2)3)9-13(14)15(16,17)18/h6-7,9,11,19H,4-5,8,10H2,1-3H3
InChIKeyRAQMFHDFAHANKB-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.38
Rot. Bonds7

About N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine

N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine (PubChem CID 63319928) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
PubChem CID63319928
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
SMILESCCCCOc1ccc(CNC(C)C)cc1C(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-4-5-8-20-14-7-6-12(10-19-11(2)3)9-13(14)15(16,17)18/h6-7,9,11,19H,4-5,8,10H2,1-3H3
InChIKeyRAQMFHDFAHANKB-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.38
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-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
N-methyl-2-[4-[(propan-2-ylamino)methyl]-2-(trifluoromethyl)phenoxy]acetamide
CID 63320110
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 81107133
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 143869125
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
N-[[3-ethoxy-4-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81107013

Frequently Asked Questions

What is the IUPAC name of N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine (CID 63319928) is N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine is CCCCOc1ccc(CNC(C)C)cc1C(F)(F)F.
What is the InChIKey of N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The InChIKey is RAQMFHDFAHANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-4-5-8-20-14-7-6-12(10-19-11(2)3)9-13(14)15(16,17)18/h6-7,9,11,19H,4-5,8,10H2,1-3H3.
What are the key properties of N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine?
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63319928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).