(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine

C11H13F2N — CID 131002323

IUPAC(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cc(F)cc(F)c1
InChIInChI=1S/C11H13F2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11H,1,3,14H2,2H3/t11-/m1/s1
InChIKeyXIOYBSHNRRLZTG-LLVKDONJSA-N
MW197.23 g/mol
LogP2.93
Rot. Bonds3

About (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine

(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine (PubChem CID 131002323) has the molecular formula C11H13F2N and a molecular weight of 197.23 g/mol. Its IUPAC name is (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
PubChem CID131002323
Molecular FormulaC11H13F2N
Molecular Weight197.23 g/mol
Exact Mass197.10
IUPAC Name(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cc(F)cc(F)c1
InChIInChI=1S/C11H13F2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11H,1,3,14H2,2H3/t11-/m1/s1
InChIKeyXIOYBSHNRRLZTG-LLVKDONJSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluorophenyl)-4-methylpent-4-en-1-amine
CID 114474387
(1R)-1-(3,5-dimethylphenyl)-3-methylbut-3-en-1-amine
CID 131096191
(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
CID 171205077
1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
CID 114475629
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
CID 171253945
(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130985582
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-fluorophenol;hydrochloride
CID 171198768
(1S)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130939820
2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine (CID 131002323) is (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@@H](N)c1cc(F)cc(F)c1.
What is the InChIKey of (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine?
The InChIKey is XIOYBSHNRRLZTG-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13F2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11H,1,3,14H2,2H3/t11-/m1/s1.
What are the key properties of (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine?
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine has a molecular weight of 197.23 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 131002323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).