2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline

C16H15BrFN — CID 107633312

IUPAC2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline
SMILESFc1ccc(Br)c(NC(c2ccccc2)C2CC2)c1
InChIInChI=1S/C16H15BrFN/c17-14-9-8-13(18)10-15(14)19-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,19H,6-7H2
InChIKeyXYNQYCOCYUNBQU-UHFFFAOYSA-N
MW320.21 g/mol
LogP5.15
Rot. Bonds4

About 2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline

2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline (PubChem CID 107633312) has the molecular formula C16H15BrFN and a molecular weight of 320.21 g/mol. Its IUPAC name is 2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline
PubChem CID107633312
Molecular FormulaC16H15BrFN
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC Name2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline
SMILESFc1ccc(Br)c(NC(c2ccccc2)C2CC2)c1
InChIInChI=1S/C16H15BrFN/c17-14-9-8-13(18)10-15(14)19-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,19H,6-7H2
InChIKeyXYNQYCOCYUNBQU-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.21
LogP ≤ 55.15
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(phenyl)methyl]-5-fluoroaniline?
The IUPAC name of 2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline (CID 107633312) is 2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline?
The canonical SMILES for 2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline is Fc1ccc(Br)c(NC(c2ccccc2)C2CC2)c1.
What is the InChIKey of 2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline?
The InChIKey is XYNQYCOCYUNBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN/c17-14-9-8-13(18)10-15(14)19-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,19H,6-7H2.
What are the key properties of 2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline?
2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline has a molecular weight of 320.21 g/mol, XLogP of 5.15, 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(phenyl)methyl]-5-fluoroaniline is sourced from PubChem (CID 107633312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).