6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine

C14H17BrF3N — CID 81343291

IUPAC6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESFC(F)(F)CCCNC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H17BrF3N/c15-12-4-2-11-9-13(5-3-10(11)8-12)19-7-1-6-14(16,17)18/h2,4,8,13,19H,1,3,5-7,9H2
InChIKeyNXFANGGORNCRDQ-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.24
Rot. Bonds4

About 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine

6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 81343291) has the molecular formula C14H17BrF3N and a molecular weight of 336.20 g/mol. Its IUPAC name is 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID81343291
Molecular FormulaC14H17BrF3N
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESFC(F)(F)CCCNC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H17BrF3N/c15-12-4-2-11-9-13(5-3-10(11)8-12)19-7-1-6-14(16,17)18/h2,4,8,13,19H,1,3,5-7,9H2
InChIKeyNXFANGGORNCRDQ-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 81343291) is 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine is FC(F)(F)CCCNC1CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is NXFANGGORNCRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N/c15-12-4-2-11-9-13(5-3-10(11)8-12)19-7-1-6-14(16,17)18/h2,4,8,13,19H,1,3,5-7,9H2.
What are the key properties of 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 336.20 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 81343291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).