5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline

C13H14BrF2N3 — CID 102852701

IUPAC5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCn1ccnc1CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C13H14BrF2N3/c1-2-4-19-5-3-17-13(19)8-18-12-6-9(14)10(15)7-11(12)16/h3,5-7,18H,2,4,8H2,1H3
InChIKeyUSWKSSYQDNGOQN-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.95
Rot. Bonds5

About 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline

5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline (PubChem CID 102852701) has the molecular formula C13H14BrF2N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline
PubChem CID102852701
Molecular FormulaC13H14BrF2N3
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCn1ccnc1CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C13H14BrF2N3/c1-2-4-19-5-3-17-13(19)8-18-12-6-9(14)10(15)7-11(12)16/h3,5-7,18H,2,4,8H2,1H3
InChIKeyUSWKSSYQDNGOQN-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4,6-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 55153464
2,6-dibromo-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 107597049
3-fluoro-4-methyl-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957177
3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
CID 115693757
2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 81305601
4-fluoro-N-[(1-propylimidazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 62955979
2-fluoro-5-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62955984
3-methyl-N-[(1-propylimidazol-2-yl)methyl]pentan-3-amine
CID 106328036
3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline
CID 79737831
2-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957712
N'-[(1-propylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 62957721
N-[(2-methylpropan-2-yl)oxy]-1-(1-propylimidazol-2-yl)methanamine
CID 82720219

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline (CID 102852701) is 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline is CCCn1ccnc1CNc1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The InChIKey is USWKSSYQDNGOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3/c1-2-4-19-5-3-17-13(19)8-18-12-6-9(14)10(15)7-11(12)16/h3,5-7,18H,2,4,8H2,1H3.
What are the key properties of 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline?
5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline has a molecular weight of 330.18 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 102852701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).