7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline

C13H18ClF2N — CID 170974383

IUPAC7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
SMILESCC(C)C1=CC(C(F)F)=NC2CC(Cl)CCC12
InChIInChI=1S/C13H18ClF2N/c1-7(2)10-6-12(13(15)16)17-11-5-8(14)3-4-9(10)11/h6-9,11,13H,3-5H2,1-2H3
InChIKeyLLXXBRRGYJRJMX-UHFFFAOYSA-N
MW261.74 g/mol
LogP4.06
Rot. Bonds2

About 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline

7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline (PubChem CID 170974383) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
PubChem CID170974383
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
SMILESCC(C)C1=CC(C(F)F)=NC2CC(Cl)CCC12
InChIInChI=1S/C13H18ClF2N/c1-7(2)10-6-12(13(15)16)17-11-5-8(14)3-4-9(10)11/h6-9,11,13H,3-5H2,1-2H3
InChIKeyLLXXBRRGYJRJMX-UHFFFAOYSA-N
XLogP4.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 54.06
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

4-Tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline
CID 170974303
7-Chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane
CID 170974364
7-Chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 148003117

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline?
The IUPAC name of 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline (CID 170974383) is 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline.
What is the SMILES notation for 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline?
The canonical SMILES for 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline is CC(C)C1=CC(C(F)F)=NC2CC(Cl)CCC12.
What is the InChIKey of 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline?
The InChIKey is LLXXBRRGYJRJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-7(2)10-6-12(13(15)16)17-11-5-8(14)3-4-9(10)11/h6-9,11,13H,3-5H2,1-2H3.
What are the key properties of 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline?
7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline has a molecular weight of 261.74 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 170974383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).