N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

C16H20ClF2N — CID 83081402

IUPACN-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESFc1cc(F)c(NC2CCC3CCCCC3C2)c(Cl)c1
InChIInChI=1S/C16H20ClF2N/c17-14-8-12(18)9-15(19)16(14)20-13-6-5-10-3-1-2-4-11(10)7-13/h8-11,13,20H,1-7H2
InChIKeyIUDRUROURKROKV-UHFFFAOYSA-N
MW299.79 g/mol
LogP5.39
Rot. Bonds2

About N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (PubChem CID 83081402) has the molecular formula C16H20ClF2N and a molecular weight of 299.79 g/mol. Its IUPAC name is N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
PubChem CID83081402
Molecular FormulaC16H20ClF2N
Molecular Weight299.79 g/mol
Exact Mass299.13
IUPAC NameN-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESFc1cc(F)c(NC2CCC3CCCCC3C2)c(Cl)c1
InChIInChI=1S/C16H20ClF2N/c17-14-8-12(18)9-15(19)16(14)20-13-6-5-10-3-1-2-4-11(10)7-13/h8-11,13,20H,1-7H2
InChIKeyIUDRUROURKROKV-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.79
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The IUPAC name of N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (CID 83081402) is N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.
What is the SMILES notation for N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The canonical SMILES for N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is Fc1cc(F)c(NC2CCC3CCCCC3C2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The InChIKey is IUDRUROURKROKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2N/c17-14-8-12(18)9-15(19)16(14)20-13-6-5-10-3-1-2-4-11(10)7-13/h8-11,13,20H,1-7H2.
What are the key properties of N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine has a molecular weight of 299.79 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is sourced from PubChem (CID 83081402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).