3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate

C14H14F3N3O3 — CID 10568331

IUPAC3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)23-12-5-3-10(4-6-12)20-13(21)22-7-1-2-11-8-18-9-19-11/h3-6,8-9H,1-2,7H2,(H,18,19)(H,20,21)
InChIKeyKVJHVMSWWUBOND-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.49
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate

3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 10568331) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID10568331
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)23-12-5-3-10(4-6-12)20-13(21)22-7-1-2-11-8-18-9-19-11/h3-6,8-9H,1-2,7H2,(H,18,19)(H,20,21)
InChIKeyKVJHVMSWWUBOND-UHFFFAOYSA-N
XLogP3.49
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate (CID 10568331) is 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate is O=C(Nc1ccc(OC(F)(F)F)cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is KVJHVMSWWUBOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c15-14(16,17)23-12-5-3-10(4-6-12)20-13(21)22-7-1-2-11-8-18-9-19-11/h3-6,8-9H,1-2,7H2,(H,18,19)(H,20,21).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 329.28 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 10568331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).