(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride

C12H16ClF4NO — CID 171208533

IUPAC(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride
SMILESCCC[C@@H](N)c1ccccc1OC(F)(F)C(F)F.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-2-5-9(17)8-6-3-4-7-10(8)18-12(15,16)11(13)14;/h3-4,6-7,9,11H,2,5,17H2,1H3;1H/t9-;/m1./s1
InChIKeyJQZAQLZYIRJIQH-SBSPUUFOSA-N
MW301.71 g/mol
LogP4.14
Rot. Bonds6

About (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride

(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride (PubChem CID 171208533) has the molecular formula C12H16ClF4NO and a molecular weight of 301.71 g/mol. Its IUPAC name is (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride
PubChem CID171208533
Molecular FormulaC12H16ClF4NO
Molecular Weight301.71 g/mol
Exact Mass301.09
IUPAC Name(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride
SMILESCCC[C@@H](N)c1ccccc1OC(F)(F)C(F)F.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-2-5-9(17)8-6-3-4-7-10(8)18-12(15,16)11(13)14;/h3-4,6-7,9,11H,2,5,17H2,1H3;1H/t9-;/m1./s1
InChIKeyJQZAQLZYIRJIQH-SBSPUUFOSA-N
XLogP4.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171208529
(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171269296
(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
CID 171229687
(1R,2S)-1-amino-5-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263629
3-(2,6-dibromophenyl)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;1,3-dibromo-2-[3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene
CID 91244981
(1R,2R)-1-amino-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-ol
CID 165345159
(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171221760
(1R)-1-[2-(difluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171211366
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine
CID 171228244
(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989
(R)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine;hydrochloride
CID 171208551

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride (CID 171208533) is (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride is CCC[C@@H](N)c1ccccc1OC(F)(F)C(F)F.Cl.
What is the InChIKey of (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride?
The InChIKey is JQZAQLZYIRJIQH-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H15F4NO.ClH/c1-2-5-9(17)8-6-3-4-7-10(8)18-12(15,16)11(13)14;/h3-4,6-7,9,11H,2,5,17H2,1H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride?
(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride has a molecular weight of 301.71 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 171208533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).