(2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine

C6H6ClF2N — CID 91203093

IUPAC(2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine
SMILESFC(F)C1=C[C@H](Cl)N=CC1
InChIInChI=1S/C6H6ClF2N/c7-5-3-4(6(8)9)1-2-10-5/h2-3,5-6H,1H2/t5-/m1/s1
InChIKeyQIFUVTJQYBGLML-RXMQYKEDSA-N
MW165.57 g/mol
LogP2.22
Rot. Bonds1

About (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine

(2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine (PubChem CID 91203093) has the molecular formula C6H6ClF2N and a molecular weight of 165.57 g/mol. Its IUPAC name is (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine.

Molecular Properties

Compound Name(2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine
PubChem CID91203093
Molecular FormulaC6H6ClF2N
Molecular Weight165.57 g/mol
Exact Mass165.02
IUPAC Name(2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine
SMILESFC(F)C1=C[C@H](Cl)N=CC1
InChIInChI=1S/C6H6ClF2N/c7-5-3-4(6(8)9)1-2-10-5/h2-3,5-6H,1H2/t5-/m1/s1
InChIKeyQIFUVTJQYBGLML-RXMQYKEDSA-N
XLogP2.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-chloro-5-(trifluoromethyl)-2H-pyridine
CID 19778882
3-Chloro-5-(trifluoromethyl)-2,3-dihydropyridine
CID 70234962
4-(Trifluoromethyl)-2,5-dihydropyridine
CID 91046941
6-Chloro-3-(trifluoromethyl)-2,5-dihydropyridine
CID 123939377
2,3-Dichloro-5-(trifluoromethyl)-2,3-dihydropyridine
CID 154525659
2-Chloro-4-(trifluoromethyl)-2,3-dihydropyridine
CID 158640110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine?
The IUPAC name of (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine (CID 91203093) is (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine.
What is the SMILES notation for (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine?
The canonical SMILES for (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine is FC(F)C1=C[C@H](Cl)N=CC1.
What is the InChIKey of (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine?
The InChIKey is QIFUVTJQYBGLML-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H6ClF2N/c7-5-3-4(6(8)9)1-2-10-5/h2-3,5-6H,1H2/t5-/m1/s1.
What are the key properties of (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine?
(2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine has a molecular weight of 165.57 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-4-(difluoromethyl)-2,5-dihydropyridine is sourced from PubChem (CID 91203093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).