(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine

C11H12Cl2FN — CID 131465907

IUPAC(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C11H12Cl2FN/c1-6(2)5-9(15)10-8(14)4-3-7(12)11(10)13/h3-4,9H,1,5,15H2,2H3/t9-/m1/s1
InChIKeyKSYGEEDWHNVWMY-SECBINFHSA-N
MW248.13 g/mol
LogP4.10
Rot. Bonds3

About (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine

(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine (PubChem CID 131465907) has the molecular formula C11H12Cl2FN and a molecular weight of 248.13 g/mol. Its IUPAC name is (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
PubChem CID131465907
Molecular FormulaC11H12Cl2FN
Molecular Weight248.13 g/mol
Exact Mass247.03
IUPAC Name(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C11H12Cl2FN/c1-6(2)5-9(15)10-8(14)4-3-7(12)11(10)13/h3-4,9H,1,5,15H2,2H3/t9-/m1/s1
InChIKeyKSYGEEDWHNVWMY-SECBINFHSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131307023
(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219703
(2S)-2-amino-2-(2,3-dichloro-6-fluorophenyl)ethanol
CID 130709750
(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
CID 130701468
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(1R)-1-(2,3-dichloro-6-fluorophenyl)-4-methylpentan-1-amine
CID 171215609
(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171235224
(1R)-1-(2,3-dichloro-6-fluorophenyl)ethanamine;hydrochloride
CID 171215578
(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
(3R)-3-amino-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131566185
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol
CID 171257550

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine (CID 131465907) is (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@@H](N)c1c(F)ccc(Cl)c1Cl.
What is the InChIKey of (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine?
The InChIKey is KSYGEEDWHNVWMY-SECBINFHSA-N. The full InChI is InChI=1S/C11H12Cl2FN/c1-6(2)5-9(15)10-8(14)4-3-7(12)11(10)13/h3-4,9H,1,5,15H2,2H3/t9-/m1/s1.
What are the key properties of (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine?
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine has a molecular weight of 248.13 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 131465907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).