N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine

C12H14F3NO2 — CID 103775477

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14F3NO2/c1-8(5-12(13,14)15)16-6-9-2-3-10-11(4-9)18-7-17-10/h2-4,8,16H,5-7H2,1H3
InChIKeyPIFVNUAAYKFTIO-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.85
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine (PubChem CID 103775477) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
PubChem CID103775477
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14F3NO2/c1-8(5-12(13,14)15)16-6-9-2-3-10-11(4-9)18-7-17-10/h2-4,8,16H,5-7H2,1H3
InChIKeyPIFVNUAAYKFTIO-UHFFFAOYSA-N
XLogP2.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64631127
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylethanamine
CID 43767433
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine (CID 103775477) is N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is PIFVNUAAYKFTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-8(5-12(13,14)15)16-6-9-2-3-10-11(4-9)18-7-17-10/h2-4,8,16H,5-7H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 261.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 103775477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).