2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline

C17H17BrFN — CID 107598013

IUPAC2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline
SMILESCc1ccc(C(Nc2c(F)cccc2Br)C2CC2)cc1
InChIInChI=1S/C17H17BrFN/c1-11-5-7-12(8-6-11)16(13-9-10-13)20-17-14(18)3-2-4-15(17)19/h2-8,13,16,20H,9-10H2,1H3
InChIKeyAVYQFVBTBQMWLW-UHFFFAOYSA-N
MW334.23 g/mol
LogP5.46
Rot. Bonds4

About 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline

2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline (PubChem CID 107598013) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline
PubChem CID107598013
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline
SMILESCc1ccc(C(Nc2c(F)cccc2Br)C2CC2)cc1
InChIInChI=1S/C17H17BrFN/c1-11-5-7-12(8-6-11)16(13-9-10-13)20-17-14(18)3-2-4-15(17)19/h2-8,13,16,20H,9-10H2,1H3
InChIKeyAVYQFVBTBQMWLW-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.23
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline (CID 107598013) is 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline is Cc1ccc(C(Nc2c(F)cccc2Br)C2CC2)cc1.
What is the InChIKey of 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline?
The InChIKey is AVYQFVBTBQMWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-11-5-7-12(8-6-11)16(13-9-10-13)20-17-14(18)3-2-4-15(17)19/h2-8,13,16,20H,9-10H2,1H3.
What are the key properties of 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline?
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline has a molecular weight of 334.23 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline is sourced from PubChem (CID 107598013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).