(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride

C13H16ClF4NO — CID 171228277

IUPAC(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1.Cl
InChIInChI=1S/C13H15F4NO.ClH/c1-8(2)7-11(18)9-3-5-10(6-4-9)19-13(16,17)12(14)15;/h3-6,11-12H,1,7,18H2,2H3;1H/t11-;/m0./s1
InChIKeyKHEXXPCVTMFPFF-MERQFXBCSA-N
MW313.72 g/mol
LogP4.31
Rot. Bonds6

About (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride

(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride (PubChem CID 171228277) has the molecular formula C13H16ClF4NO and a molecular weight of 313.72 g/mol. Its IUPAC name is (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
PubChem CID171228277
Molecular FormulaC13H16ClF4NO
Molecular Weight313.72 g/mol
Exact Mass313.09
IUPAC Name(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1.Cl
InChIInChI=1S/C13H15F4NO.ClH/c1-8(2)7-11(18)9-3-5-10(6-4-9)19-13(16,17)12(14)15;/h3-6,11-12H,1,7,18H2,2H3;1H/t11-;/m0./s1
InChIKeyKHEXXPCVTMFPFF-MERQFXBCSA-N
XLogP4.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171228229
(2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515285
(2S)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515284
(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171228261
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine
CID 171228244
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171228235
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine
CID 171228248
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226844
(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249266
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride (CID 171228277) is (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1.Cl.
What is the InChIKey of (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The InChIKey is KHEXXPCVTMFPFF-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15F4NO.ClH/c1-8(2)7-11(18)9-3-5-10(6-4-9)19-13(16,17)12(14)15;/h3-6,11-12H,1,7,18H2,2H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride?
(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride has a molecular weight of 313.72 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171228277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).