N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide

C12H13F5N2O — CID 65190943

IUPACN-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C)C(CN)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5N2O/c1-4(2)5(3-18)19-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,3,18H2,1-2H3,(H,19,20)
InChIKeySHCSUQCLEFXWTP-UHFFFAOYSA-N
MW296.24 g/mol
LogP2.10
Rot. Bonds4

About N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide

N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide (PubChem CID 65190943) has the molecular formula C12H13F5N2O and a molecular weight of 296.24 g/mol. Its IUPAC name is N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
PubChem CID65190943
Molecular FormulaC12H13F5N2O
Molecular Weight296.24 g/mol
Exact Mass296.09
IUPAC NameN-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C)C(CN)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5N2O/c1-4(2)5(3-18)19-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,3,18H2,1-2H3,(H,19,20)
InChIKeySHCSUQCLEFXWTP-UHFFFAOYSA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide
CID 99794491
N-(1-amino-3-methylbutan-2-yl)-3,5-difluorobenzamide
CID 65191559
(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
CID 61136274
N-(1-amino-3-methylbutan-2-yl)benzamide
CID 65191008
N-(5-bromopentan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 114316556
N-(1-amino-3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 65190896
N-(1-amino-3-methylbutan-2-yl)-5-methyl-1,2,4-oxadiazole-3-carboxamide
CID 65191352
3-N-(1-amino-3-methylbutan-2-yl)benzene-1,3-dicarboxamide
CID 65191392
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzamide
CID 65191606
N-(5-amino-4-methylpentyl)-2,3,4,5,6-pentafluorobenzamide
CID 106153328
N-(1-amino-3-methylbutan-2-yl)but-2-ynamide
CID 107990479

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide (CID 65190943) is N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide is CC(C)C(CN)NC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is SHCSUQCLEFXWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O/c1-4(2)5(3-18)19-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,3,18H2,1-2H3,(H,19,20).
What are the key properties of N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide?
N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 296.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methylbutan-2-yl)-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 65190943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).