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

C14H14F3N3O2 — CID 10358195

IUPAC3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)10-3-5-11(6-4-10)20-13(21)22-7-1-2-12-8-18-9-19-12/h3-6,8-9H,1-2,7H2,(H,18,19)(H,20,21)
InChIKeyVVGXIYVZJGKQDO-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.61
Rot. Bonds5

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

3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 10358195) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID10358195
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)10-3-5-11(6-4-10)20-13(21)22-7-1-2-12-8-18-9-19-12/h3-6,8-9H,1-2,7H2,(H,18,19)(H,20,21)
InChIKeyVVGXIYVZJGKQDO-UHFFFAOYSA-N
XLogP3.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10060425
(4-Iodo-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10474353
(4-Fluoro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10611565
(4-Amino-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10731042
Phenyl-thiocarbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10753897
Benzyl-methyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10802230
(4-Chloro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10062176
p-Tolyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10491513
(4-Trifluoromethyl-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10520238
(3-Phenyl-propyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10541297
(4-Fluoro-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10588560
Phenethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10612308

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate (CID 10358195) is 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(C(F)(F)F)cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is VVGXIYVZJGKQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)10-3-5-11(6-4-10)20-13(21)22-7-1-2-12-8-18-9-19-12/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-(trifluoromethyl)phenyl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 313.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 10358195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).