N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine

C15H20F3NO2 — CID 59083728

IUPACN-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine
SMILESCNCCCCC1(c2cccc(C(F)(F)F)c2)OCCO1
InChIInChI=1S/C15H20F3NO2/c1-19-8-3-2-7-14(20-9-10-21-14)12-5-4-6-13(11-12)15(16,17)18/h4-6,11,19H,2-3,7-10H2,1H3
InChIKeyLOYNJLBBQRLPHJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.29
Rot. Bonds6

About N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine

N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine (PubChem CID 59083728) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine
PubChem CID59083728
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC NameN-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine
SMILESCNCCCCC1(c2cccc(C(F)(F)F)c2)OCCO1
InChIInChI=1S/C15H20F3NO2/c1-19-8-3-2-7-14(20-9-10-21-14)12-5-4-6-13(11-12)15(16,17)18/h4-6,11,19H,2-3,7-10H2,1H3
InChIKeyLOYNJLBBQRLPHJ-UHFFFAOYSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.29
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

2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium
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N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
N-methyl-1-[3-propyl-1-[3-(trifluoromethyl)phenyl]cyclobutyl]methanamine
CID 65014048
2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
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2-propyl-2-[3-(trifluoromethyl)phenyl]azetidine
CID 115059013
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CID 119806409
N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008716
N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 47889696
N-methyl-3-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-amine
CID 105424029
2-(methylamino)-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]acetamide
CID 119805131
1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 86735492
N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51091401

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine?
The IUPAC name of N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine (CID 59083728) is N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine.
What is the SMILES notation for N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine?
The canonical SMILES for N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine is CNCCCCC1(c2cccc(C(F)(F)F)c2)OCCO1.
What is the InChIKey of N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine?
The InChIKey is LOYNJLBBQRLPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-19-8-3-2-7-14(20-9-10-21-14)12-5-4-6-13(11-12)15(16,17)18/h4-6,11,19H,2-3,7-10H2,1H3.
What are the key properties of N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine?
N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine has a molecular weight of 303.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine is sourced from PubChem (CID 59083728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).