(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine

C12H16FNO2 — CID 171532345

IUPAC(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
SMILESCN[C@@H](C)[C@H](CF)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16FNO2/c1-8(14-2)10(6-13)9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,6-7H2,1-2H3/t8-,10-/m0/s1
InChIKeySILVVVJIAAEPQO-WPRPVWTQSA-N
MW225.26 g/mol
LogP2.08
Rot. Bonds4

About (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine

(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine (PubChem CID 171532345) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
PubChem CID171532345
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
SMILESCN[C@@H](C)[C@H](CF)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16FNO2/c1-8(14-2)10(6-13)9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,6-7H2,1-2H3/t8-,10-/m0/s1
InChIKeySILVVVJIAAEPQO-WPRPVWTQSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948054
5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole
CID 82084566
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
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]-4-fluoroaniline
CID 43194656
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine?
The IUPAC name of (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine (CID 171532345) is (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine.
What is the SMILES notation for (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine?
The canonical SMILES for (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine is CN[C@@H](C)[C@H](CF)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine?
The InChIKey is SILVVVJIAAEPQO-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(14-2)10(6-13)9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,6-7H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine?
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine has a molecular weight of 225.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine is sourced from PubChem (CID 171532345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).