N-butyl-2,4,5-trifluoro-3-methoxybenzamide

C12H14F3NO2 — CID 91730406

IUPACN-butyl-2,4,5-trifluoro-3-methoxybenzamide
SMILESCCCCNC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C12H14F3NO2/c1-3-4-5-16-12(17)7-6-8(13)10(15)11(18-2)9(7)14/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyXQTBTPRQVOQMRP-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.64
Rot. Bonds5

About N-butyl-2,4,5-trifluoro-3-methoxybenzamide

N-butyl-2,4,5-trifluoro-3-methoxybenzamide (PubChem CID 91730406) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-butyl-2,4,5-trifluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-butyl-2,4,5-trifluoro-3-methoxybenzamide
PubChem CID91730406
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC NameN-butyl-2,4,5-trifluoro-3-methoxybenzamide
SMILESCCCCNC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C12H14F3NO2/c1-3-4-5-16-12(17)7-6-8(13)10(15)11(18-2)9(7)14/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyXQTBTPRQVOQMRP-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trifluoro-N-heptyl-3-methoxybenzamide
CID 91730409
2,4,5-trifluoro-N-hexyl-3-methoxy-N-(2,4,5-trifluoro-3-methoxybenzoyl)benzamide
CID 91730464
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
3-amino-N-butyl-2,5-difluorobenzamide
CID 107120407
2,3-difluoro-N-pentylbenzamide
CID 62649821
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
N-butyl-3,5-diiodo-4-methoxybenzamide
CID 24834302
N-[3-(ethylamino)propyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 43601777
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4,5-trifluoro-3-methoxybenzamide
CID 122293671
5-amino-N-butyl-2-fluorobenzamide
CID 43510823
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,4,5-trifluoro-3-methoxybenzamide?
The IUPAC name of N-butyl-2,4,5-trifluoro-3-methoxybenzamide (CID 91730406) is N-butyl-2,4,5-trifluoro-3-methoxybenzamide.
What is the SMILES notation for N-butyl-2,4,5-trifluoro-3-methoxybenzamide?
The canonical SMILES for N-butyl-2,4,5-trifluoro-3-methoxybenzamide is CCCCNC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of N-butyl-2,4,5-trifluoro-3-methoxybenzamide?
The InChIKey is XQTBTPRQVOQMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-4-5-16-12(17)7-6-8(13)10(15)11(18-2)9(7)14/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of N-butyl-2,4,5-trifluoro-3-methoxybenzamide?
N-butyl-2,4,5-trifluoro-3-methoxybenzamide has a molecular weight of 261.24 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,4,5-trifluoro-3-methoxybenzamide is sourced from PubChem (CID 91730406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).