4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline

C14H20ClF2N — CID 170974303

IUPAC4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline
SMILESCC(C)(C)C1=CC(C(F)F)=NC2CC(Cl)CCC12
InChIInChI=1S/C14H20ClF2N/c1-14(2,3)10-7-12(13(16)17)18-11-6-8(15)4-5-9(10)11/h7-9,11,13H,4-6H2,1-3H3
InChIKeyPCADZLVOOYMSEJ-UHFFFAOYSA-N
MW275.77 g/mol
LogP4.45
Rot. Bonds1

About 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline

4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline (PubChem CID 170974303) has the molecular formula C14H20ClF2N and a molecular weight of 275.77 g/mol. Its IUPAC name is 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline
PubChem CID170974303
Molecular FormulaC14H20ClF2N
Molecular Weight275.77 g/mol
Exact Mass275.13
IUPAC Name4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline
SMILESCC(C)(C)C1=CC(C(F)F)=NC2CC(Cl)CCC12
InChIInChI=1S/C14H20ClF2N/c1-14(2,3)10-7-12(13(16)17)18-11-6-8(15)4-5-9(10)11/h7-9,11,13H,4-6H2,1-3H3
InChIKeyPCADZLVOOYMSEJ-UHFFFAOYSA-N
XLogP4.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.77
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-Chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
CID 170974383
7-Chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane
CID 170974364

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline?
The IUPAC name of 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline (CID 170974303) is 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline.
What is the SMILES notation for 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline?
The canonical SMILES for 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline is CC(C)(C)C1=CC(C(F)F)=NC2CC(Cl)CCC12.
What is the InChIKey of 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline?
The InChIKey is PCADZLVOOYMSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF2N/c1-14(2,3)10-7-12(13(16)17)18-11-6-8(15)4-5-9(10)11/h7-9,11,13H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline?
4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline has a molecular weight of 275.77 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 170974303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).