butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate

C14H17F3N2O3 — CID 108574426

IUPACbutyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
SMILESCCCCOC(=O)NCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H17F3N2O3/c1-2-3-8-22-14(21)19-7-6-18-13(20)9-4-5-10(15)12(17)11(9)16/h4-5H,2-3,6-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyYJSUJORVXNPNLL-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.36
Rot. Bonds7

About butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate

butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate (PubChem CID 108574426) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
PubChem CID108574426
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Namebutyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
SMILESCCCCOC(=O)NCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H17F3N2O3/c1-2-3-8-22-14(21)19-7-6-18-13(20)9-4-5-10(15)12(17)11(9)16/h4-5H,2-3,6-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyYJSUJORVXNPNLL-UHFFFAOYSA-N
XLogP2.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
CID 108574418
butyl N-[2-(naphthalene-1-carbonylamino)ethyl]carbamate
CID 108573171
N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574424
2,3,4-trifluoro-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108542900
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
2,3-difluoro-N-pentylbenzamide
CID 62649821
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422
N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108542898
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108540873
N-[2-(2-aminophenoxy)ethyl]-2,3,4-trifluorobenzamide
CID 39447567
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate?
The IUPAC name of butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate (CID 108574426) is butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate.
What is the SMILES notation for butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate?
The canonical SMILES for butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate is CCCCOC(=O)NCCNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate?
The InChIKey is YJSUJORVXNPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-2-3-8-22-14(21)19-7-6-18-13(20)9-4-5-10(15)12(17)11(9)16/h4-5H,2-3,6-8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate?
butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate has a molecular weight of 318.30 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate is sourced from PubChem (CID 108574426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).