3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate

C8H10F3N3O2 — CID 19710619

IUPAC3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
SMILESO=C(NC(F)(F)F)OCCCc1cnc[nH]1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)14-7(15)16-3-1-2-6-4-12-5-13-6/h4-5H,1-3H2,(H,12,13)(H,14,15)
InChIKeyZLVNAKBATOCWSM-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.59
Rot. Bonds4

About 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate

3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate (PubChem CID 19710619) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
PubChem CID19710619
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
SMILESO=C(NC(F)(F)F)OCCCc1cnc[nH]1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)14-7(15)16-3-1-2-6-4-12-5-13-6/h4-5H,1-3H2,(H,12,13)(H,14,15)
InChIKeyZLVNAKBATOCWSM-UHFFFAOYSA-N
XLogP1.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)propyl N-(2,2-dimethylpropyl)carbamate;3-(1H-imidazol-5-yl)propyl N-(2-methylbutan-2-yl)carbamate
CID 67730620
3-(1H-imidazol-5-yl)propyl N-(2-methylpropyl)carbamate
CID 10727902
3-(1H-imidazol-5-yl)propyl N-pentylcarbamate
CID 10537959
methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate
CID 10334021
3-(1H-imidazol-5-yl)propyl N-octylcarbamate
CID 10564790
3-(1H-imidazol-5-yl)propyl N-(4-chlorophenyl)carbamate
CID 10062176
3-(1H-imidazol-5-yl)propyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 73346048
3-(1H-imidazol-5-yl)propyl N-(3-acetylphenyl)carbamate
CID 11808309
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
3-(1H-imidazol-5-yl)propyl piperidine-1-carboxylate
CID 10522002
(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate
CID 54583422
3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate
CID 10620015

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate (CID 19710619) is 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate is O=C(NC(F)(F)F)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate?
The InChIKey is ZLVNAKBATOCWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)14-7(15)16-3-1-2-6-4-12-5-13-6/h4-5H,1-3H2,(H,12,13)(H,14,15).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate?
3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate has a molecular weight of 237.18 g/mol, XLogP of 1.59, 4 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-(trifluoromethyl)carbamate is sourced from PubChem (CID 19710619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).