(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride

C11H11ClF5N — CID 171210318

IUPAC(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(F)c(F)c(F)c(F)c1F.Cl
InChIInChI=1S/C11H10F5N.ClH/c1-4(2)3-5(17)6-7(12)9(14)11(16)10(15)8(6)13;/h5H,1,3,17H2,2H3;1H/t5-;/m1./s1
InChIKeyJEMIGARKAQYNRA-NUBCRITNSA-N
MW287.66 g/mol
LogP3.77
Rot. Bonds3

About (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride

(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171210318) has the molecular formula C11H11ClF5N and a molecular weight of 287.66 g/mol. Its IUPAC name is (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171210318
Molecular FormulaC11H11ClF5N
Molecular Weight287.66 g/mol
Exact Mass287.05
IUPAC Name(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(F)c(F)c(F)c(F)c1F.Cl
InChIInChI=1S/C11H10F5N.ClH/c1-4(2)3-5(17)6-7(12)9(14)11(16)10(15)8(6)13;/h5H,1,3,17H2,2H3;1H/t5-;/m1./s1
InChIKeyJEMIGARKAQYNRA-NUBCRITNSA-N
XLogP3.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257870
2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557
[3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-enyl]hydrazine
CID 105319560
(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219703
(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131307023
(2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
CID 171210325
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
CID 131465907
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131002323
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131
6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol
CID 131256771

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride (CID 171210318) is (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride is C=C(C)C[C@@H](N)c1c(F)c(F)c(F)c(F)c1F.Cl.
What is the InChIKey of (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is JEMIGARKAQYNRA-NUBCRITNSA-N. The full InChI is InChI=1S/C11H10F5N.ClH/c1-4(2)3-5(17)6-7(12)9(14)11(16)10(15)8(6)13;/h5H,1,3,17H2,2H3;1H/t5-;/m1./s1.
What are the key properties of (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride?
(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 287.66 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171210318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).