3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine

C14H18FN3 — CID 99790685

IUPAC3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine
SMILESC[C@@H](NCCCF)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C14H18FN3/c1-12(17-7-3-6-15)13-4-2-5-14(10-13)18-9-8-16-11-18/h2,4-5,8-12,17H,3,6-7H2,1H3/t12-/m1/s1
InChIKeyFEBIPSXCUUTCKH-GFCCVEGCSA-N
MW247.32 g/mol
LogP2.88
Rot. Bonds6

About 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine

3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine (PubChem CID 99790685) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine
PubChem CID99790685
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine
SMILESC[C@@H](NCCCF)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C14H18FN3/c1-12(17-7-3-6-15)13-4-2-5-14(10-13)18-9-8-16-11-18/h2,4-5,8-12,17H,3,6-7H2,1H3/t12-/m1/s1
InChIKeyFEBIPSXCUUTCKH-GFCCVEGCSA-N
XLogP2.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine (CID 99790685) is 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine is C[C@@H](NCCCF)c1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine?
The InChIKey is FEBIPSXCUUTCKH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18FN3/c1-12(17-7-3-6-15)13-4-2-5-14(10-13)18-9-8-16-11-18/h2,4-5,8-12,17H,3,6-7H2,1H3/t12-/m1/s1.
What are the key properties of 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine?
3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine has a molecular weight of 247.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 99790685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).