1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine

C16H14F3NO2 — CID 3769404

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)13-4-2-1-3-12(13)9-20-8-11-5-6-14-15(7-11)22-10-21-14/h1-7,20H,8-10H2
InChIKeyKDFDPMQMBQJGJO-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.72
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 3769404) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID3769404
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)13-4-2-1-3-12(13)9-20-8-11-5-6-14-15(7-11)22-10-21-14/h1-7,20H,8-10H2
InChIKeyKDFDPMQMBQJGJO-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112860419
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28617291
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
1-(3-chloro-4-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 60615965
1-(4-bromo-3-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 78982782
N-[(3,5-dichlorophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 62048756
1-(4-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;hydrochloride
CID 17332531
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine (CID 3769404) is 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine is FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is KDFDPMQMBQJGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)13-4-2-1-3-12(13)9-20-8-11-5-6-14-15(7-11)22-10-21-14/h1-7,20H,8-10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 309.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 3769404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).