3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal

C15H17FN2O — CID 167504907

IUPAC3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal
SMILESCc1ncc(C(C)c2cccc(CCC=O)c2F)[nH]1
InChIInChI=1S/C15H17FN2O/c1-10(14-9-17-11(2)18-14)13-7-3-5-12(15(13)16)6-4-8-19/h3,5,7-10H,4,6H2,1-2H3,(H,17,18)
InChIKeyFWVJZYMSRBPZQE-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal

3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal (PubChem CID 167504907) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal.

Molecular Properties

Compound Name3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal
PubChem CID167504907
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal
SMILESCc1ncc(C(C)c2cccc(CCC=O)c2F)[nH]1
InChIInChI=1S/C15H17FN2O/c1-10(14-9-17-11(2)18-14)13-7-3-5-12(15(13)16)6-4-8-19/h3,5,7-10H,4,6H2,1-2H3,(H,17,18)
InChIKeyFWVJZYMSRBPZQE-UHFFFAOYSA-N
XLogP3.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(1-phenylethyl)-1H-imidazole
CID 154356959
2,5-bis[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
CID 156787365
2-(2-methyl-1H-imidazol-5-yl)acetaldehyde
CID 87522878
1-ethyl-2-fluoro-3-propan-2-ylbenzene
CID 54146426
3-(2-methylphenyl)propanal
CID 15191870
3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal
CID 117287739
3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane
CID 167505226
3-[3-(difluoromethyl)-2-hydroxyphenyl]propanal
CID 134621601
5-(2,3-difluorophenyl)hexanal
CID 143562734
4-(2-methylphenyl)pentanal
CID 88619188
3-(2-trimethylsilylphenyl)propanal
CID 54297414
3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
CID 117305936

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal?
The IUPAC name of 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal (CID 167504907) is 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal.
What is the SMILES notation for 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal?
The canonical SMILES for 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal is Cc1ncc(C(C)c2cccc(CCC=O)c2F)[nH]1.
What is the InChIKey of 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal?
The InChIKey is FWVJZYMSRBPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-10(14-9-17-11(2)18-14)13-7-3-5-12(15(13)16)6-4-8-19/h3,5,7-10H,4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal?
3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal has a molecular weight of 260.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-[1-(2-methyl-1H-imidazol-5-yl)ethyl]phenyl]propanal is sourced from PubChem (CID 167504907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).