(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride

C11H13ClF3NO2 — CID 171205188

IUPAC(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1cccc2c1OCO2
InChIInChI=1S/C11H12F3NO2.ClH/c12-11(13,14)5-4-8(15)7-2-1-3-9-10(7)17-6-16-9;/h1-3,8H,4-6,15H2;1H/t8-;/m1./s1
InChIKeyKYOSLCFKPNHRAW-DDWIOCJRSA-N
MW283.68 g/mol
LogP3.18
Rot. Bonds3

About (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride

(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride (PubChem CID 171205188) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
PubChem CID171205188
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Name(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1cccc2c1OCO2
InChIInChI=1S/C11H12F3NO2.ClH/c12-11(13,14)5-4-8(15)7-2-1-3-9-10(7)17-6-16-9;/h1-3,8H,4-6,15H2;1H/t8-;/m1./s1
InChIKeyKYOSLCFKPNHRAW-DDWIOCJRSA-N
XLogP3.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171170112
1-[(1S)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164746
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171213192
(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
CID 171270594
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,4,4-trifluorobutan-1-ol
CID 105104728
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride (CID 171205188) is (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride is Cl.N[C@H](CCC(F)(F)F)c1cccc2c1OCO2.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The InChIKey is KYOSLCFKPNHRAW-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H12F3NO2.ClH/c12-11(13,14)5-4-8(15)7-2-1-3-9-10(7)17-6-16-9;/h1-3,8H,4-6,15H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride has a molecular weight of 283.68 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 171205188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).