(1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride

C11H14ClF4N — CID 171230095

IUPAC(1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1c(F)c(F)cc(F)c1F.Cl
InChIInChI=1S/C11H13F4N.ClH/c1-3-5(2)11(16)8-9(14)6(12)4-7(13)10(8)15;/h4-5,11H,3,16H2,1-2H3;1H/t5?,11-;/m0./s1
InChIKeyLIZPELASSQFVCO-SNFZQOFZSA-N
MW271.69 g/mol
LogP3.71
Rot. Bonds3

About (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride

(1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride (PubChem CID 171230095) has the molecular formula C11H14ClF4N and a molecular weight of 271.69 g/mol. Its IUPAC name is (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride
PubChem CID171230095
Molecular FormulaC11H14ClF4N
Molecular Weight271.69 g/mol
Exact Mass271.08
IUPAC Name(1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1c(F)c(F)cc(F)c1F.Cl
InChIInChI=1S/C11H13F4N.ClH/c1-3-5(2)11(16)8-9(14)6(12)4-7(13)10(8)15;/h4-5,11H,3,16H2,1-2H3;1H/t5?,11-;/m0./s1
InChIKeyLIZPELASSQFVCO-SNFZQOFZSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 131565436
1-(4-fluoro-2,6-dimethylphenyl)-2-methylbutan-1-amine
CID 106877205
(1R)-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201061
(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171204039
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221336
(2R)-1-(2,3,5,6-tetrafluorophenoxy)propan-2-amine
CID 103289142
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylbutan-1-amine
CID 171214001
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
(1S)-1-(2,6-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171217454
1-(5-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 79742752
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride (CID 171230095) is (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride is CCC(C)[C@H](N)c1c(F)c(F)cc(F)c1F.Cl.
What is the InChIKey of (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride?
The InChIKey is LIZPELASSQFVCO-SNFZQOFZSA-N. The full InChI is InChI=1S/C11H13F4N.ClH/c1-3-5(2)11(16)8-9(14)6(12)4-7(13)10(8)15;/h4-5,11H,3,16H2,1-2H3;1H/t5?,11-;/m0./s1.
What are the key properties of (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride?
(1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride has a molecular weight of 271.69 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171230095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).