2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile

C17H14BrFN2 — CID 63625689

IUPAC2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H14BrFN2/c18-13-6-4-12-9-14(7-5-11(12)8-13)21-17-3-1-2-16(19)15(17)10-20/h1-4,6,8,14,21H,5,7,9H2
InChIKeyJHSCCZNKBAQXIH-UHFFFAOYSA-N
MW345.22 g/mol
LogP4.43
Rot. Bonds2

About 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile

2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile (PubChem CID 63625689) has the molecular formula C17H14BrFN2 and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile
PubChem CID63625689
Molecular FormulaC17H14BrFN2
Molecular Weight345.22 g/mol
Exact Mass344.03
IUPAC Name2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H14BrFN2/c18-13-6-4-12-9-14(7-5-11(12)8-13)21-17-3-1-2-16(19)15(17)10-20/h1-4,6,8,14,21H,5,7,9H2
InChIKeyJHSCCZNKBAQXIH-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile (CID 63625689) is 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NC1CCc2cc(Br)ccc2C1.
What is the InChIKey of 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile?
The InChIKey is JHSCCZNKBAQXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2/c18-13-6-4-12-9-14(7-5-11(12)8-13)21-17-3-1-2-16(19)15(17)10-20/h1-4,6,8,14,21H,5,7,9H2.
What are the key properties of 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile?
2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile has a molecular weight of 345.22 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 63625689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).