(1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine

C9H10ClFN2 — CID 130865138

IUPAC(1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(F)cnc1Cl
InChIInChI=1S/C9H10ClFN2/c1-2-3-8(12)7-4-6(11)5-13-9(7)10/h2,4-5,8H,1,3,12H2/t8-/m0/s1
InChIKeyFRWUUYAEAFLDLQ-QMMMGPOBSA-N
MW200.64 g/mol
LogP2.45
Rot. Bonds3

About (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine

(1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine (PubChem CID 130865138) has the molecular formula C9H10ClFN2 and a molecular weight of 200.64 g/mol. Its IUPAC name is (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine
PubChem CID130865138
Molecular FormulaC9H10ClFN2
Molecular Weight200.64 g/mol
Exact Mass200.05
IUPAC Name(1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(F)cnc1Cl
InChIInChI=1S/C9H10ClFN2/c1-2-3-8(12)7-4-6(11)5-13-9(7)10/h2,4-5,8H,1,3,12H2/t8-/m0/s1
InChIKeyFRWUUYAEAFLDLQ-QMMMGPOBSA-N
XLogP2.45
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-2-methoxy-3-pyridinyl)but-3-en-1-amine
CID 147248052
(1S)-1-(2-chloro-5-fluoro-3-pyridinyl)-2-cyclopropylethanamine
CID 130632445
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
CID 130691292
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
CID 171218552
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1S)-1-(6-fluoro-5-methyl-3-pyridinyl)but-3-en-1-amine
CID 130673428
3-(1-aminobut-3-enyl)-5-methylpyridin-2-amine
CID 55291746

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine (CID 130865138) is (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine is C=CC[C@H](N)c1cc(F)cnc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine?
The InChIKey is FRWUUYAEAFLDLQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10ClFN2/c1-2-3-8(12)7-4-6(11)5-13-9(7)10/h2,4-5,8H,1,3,12H2/t8-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine?
(1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine has a molecular weight of 200.64 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-5-fluoro-3-pyridinyl)but-3-en-1-amine is sourced from PubChem (CID 130865138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).