5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline

C13H17BrFNO — CID 103271848

IUPAC5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline
SMILESCOCC(Nc1cc(Br)c(F)cc1C)C1CC1
InChIInChI=1S/C13H17BrFNO/c1-8-5-11(15)10(14)6-12(8)16-13(7-17-2)9-3-4-9/h5-6,9,13,16H,3-4,7H2,1-2H3
InChIKeyPIVBBPANFQVWJG-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.73
Rot. Bonds5

About 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline

5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline (PubChem CID 103271848) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline
PubChem CID103271848
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline
SMILESCOCC(Nc1cc(Br)c(F)cc1C)C1CC1
InChIInChI=1S/C13H17BrFNO/c1-8-5-11(15)10(14)6-12(8)16-13(7-17-2)9-3-4-9/h5-6,9,13,16H,3-4,7H2,1-2H3
InChIKeyPIVBBPANFQVWJG-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline (CID 103271848) is 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline is COCC(Nc1cc(Br)c(F)cc1C)C1CC1.
What is the InChIKey of 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline?
The InChIKey is PIVBBPANFQVWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-8-5-11(15)10(14)6-12(8)16-13(7-17-2)9-3-4-9/h5-6,9,13,16H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline?
5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline has a molecular weight of 302.19 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyclopropyl-2-methoxyethyl)-4-fluoro-2-methylaniline is sourced from PubChem (CID 103271848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).