2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline

C13H12BrF2N3 — CID 66164475

IUPAC2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2cncn2C2CC2)c(Br)c1
InChIInChI=1S/C13H12BrF2N3/c14-11-3-8(15)4-12(16)13(11)18-6-10-5-17-7-19(10)9-1-2-9/h3-5,7,9,18H,1-2,6H2
InChIKeyMUKXHTKFYUBQKH-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.87
Rot. Bonds4

About 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline

2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline (PubChem CID 66164475) has the molecular formula C13H12BrF2N3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline
PubChem CID66164475
Molecular FormulaC13H12BrF2N3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2cncn2C2CC2)c(Br)c1
InChIInChI=1S/C13H12BrF2N3/c14-11-3-8(15)4-12(16)13(11)18-6-10-5-17-7-19(10)9-1-2-9/h3-5,7,9,18H,1-2,6H2
InChIKeyMUKXHTKFYUBQKH-UHFFFAOYSA-N
XLogP3.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline?
The IUPAC name of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline (CID 66164475) is 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline is Fc1cc(F)c(NCc2cncn2C2CC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline?
The InChIKey is MUKXHTKFYUBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3/c14-11-3-8(15)4-12(16)13(11)18-6-10-5-17-7-19(10)9-1-2-9/h3-5,7,9,18H,1-2,6H2.
What are the key properties of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline?
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline has a molecular weight of 328.16 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline is sourced from PubChem (CID 66164475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).