4-butoxy-N-(2,2,2-trifluoroethyl)benzamide

C13H16F3NO2 — CID 78786044

IUPAC4-butoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCOc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-2-3-8-19-11-6-4-10(5-7-11)12(18)17-9-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyQSQGPFCNUNYDHH-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.16
Rot. Bonds6

About 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide

4-butoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 78786044) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID78786044
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-butoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCOc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-2-3-8-19-11-6-4-10(5-7-11)12(18)17-9-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyQSQGPFCNUNYDHH-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785183
N-(2-amino-2-ethylbutyl)-4-butoxybenzamide;hydrochloride
CID 119640769
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
4-ethoxy-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 51166561
N-butyl-4-propoxybenzamide
CID 17142951
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-butoxy-N-tert-butylbenzamide
CID 60643031
4-butoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 4288928
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581
4-pentoxybenzohydrazide
CID 2727702

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 78786044) is 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide is CCCCOc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is QSQGPFCNUNYDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-3-8-19-11-6-4-10(5-7-11)12(18)17-9-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-butoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 275.27 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 78786044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).