3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline

C13H16FN3 — CID 59728128

IUPAC3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cccc(F)c1
InChIInChI=1S/C13H16FN3/c1-10(2)17(8-12-7-15-9-16-12)13-5-3-4-11(14)6-13/h3-7,9-10H,8H2,1-2H3,(H,15,16)
InChIKeyHEUCYCGZZOKAMQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.96
Rot. Bonds4

About 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline

3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline (PubChem CID 59728128) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
PubChem CID59728128
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cccc(F)c1
InChIInChI=1S/C13H16FN3/c1-10(2)17(8-12-7-15-9-16-12)13-5-3-4-11(14)6-13/h3-7,9-10H,8H2,1-2H3,(H,15,16)
InChIKeyHEUCYCGZZOKAMQ-UHFFFAOYSA-N
XLogP2.96
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline (CID 59728128) is 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline is CC(C)N(Cc1cnc[nH]1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The InChIKey is HEUCYCGZZOKAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-10(2)17(8-12-7-15-9-16-12)13-5-3-4-11(14)6-13/h3-7,9-10H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline has a molecular weight of 233.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 59728128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).