N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine

C12H16FNO2 — CID 83823329

IUPACN-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
SMILESCC(C)NC(CF)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16FNO2/c1-8(2)14-10(6-13)9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyNRLVQVOORQVLAD-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.42
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine

N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine (PubChem CID 83823329) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
PubChem CID83823329
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
SMILESCC(C)NC(CF)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16FNO2/c1-8(2)14-10(6-13)9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyNRLVQVOORQVLAD-UHFFFAOYSA-N
XLogP2.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912624
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
CID 171532345
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine (CID 83823329) is N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine is CC(C)NC(CF)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine?
The InChIKey is NRLVQVOORQVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(2)14-10(6-13)9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,6-7H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine?
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine has a molecular weight of 225.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine is sourced from PubChem (CID 83823329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).