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

C16H19F4N — CID 107643806

IUPACN-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESFc1cc(F)c(F)c(NC2CCC3CCCCC3C2)c1F
InChIInChI=1S/C16H19F4N/c17-12-8-13(18)15(20)16(14(12)19)21-11-6-5-9-3-1-2-4-10(9)7-11/h8-11,21H,1-7H2
InChIKeyNXKYGGHIWAAQJQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP5.01
Rot. Bonds2

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

N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (PubChem CID 107643806) has the molecular formula C16H19F4N and a molecular weight of 301.33 g/mol. Its IUPAC name is N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
PubChem CID107643806
Molecular FormulaC16H19F4N
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC NameN-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESFc1cc(F)c(F)c(NC2CCC3CCCCC3C2)c1F
InChIInChI=1S/C16H19F4N/c17-12-8-13(18)15(20)16(14(12)19)21-11-6-5-9-3-1-2-4-10(9)7-11/h8-11,21H,1-7H2
InChIKeyNXKYGGHIWAAQJQ-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The IUPAC name of N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (CID 107643806) is N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.
What is the SMILES notation for N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The canonical SMILES for N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is Fc1cc(F)c(F)c(NC2CCC3CCCCC3C2)c1F.
What is the InChIKey of N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The InChIKey is NXKYGGHIWAAQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N/c17-12-8-13(18)15(20)16(14(12)19)21-11-6-5-9-3-1-2-4-10(9)7-11/h8-11,21H,1-7H2.
What are the key properties of N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine has a molecular weight of 301.33 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is sourced from PubChem (CID 107643806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).