N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine

C13H15BrF3N — CID 153345914

IUPACN-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine
SMILESCCC/C(C)=N/c1c(C)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3N/c1-4-5-9(3)18-12-8(2)6-10(14)7-11(12)13(15,16)17/h6-7H,4-5H2,1-3H3/b18-9+
InChIKeyRUEPDRDLMFDMAB-GIJQJNRQSA-N
MW322.17 g/mol
LogP5.67
Rot. Bonds3

About N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine

N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine (PubChem CID 153345914) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine.

Molecular Properties

Compound NameN-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine
PubChem CID153345914
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC NameN-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine
SMILESCCC/C(C)=N/c1c(C)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3N/c1-4-5-9(3)18-12-8(2)6-10(14)7-11(12)13(15,16)17/h6-7H,4-5H2,1-3H3/b18-9+
InChIKeyRUEPDRDLMFDMAB-GIJQJNRQSA-N
XLogP5.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.17
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol
CID 153345852
N-[5-cyclopropyl-2-methyl-4-(trifluoromethyl)phenyl]pentan-2-imine
CID 153345587
2-[2,5-difluoro-3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153346138
2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol
CID 146234062
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 163745925
2-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168603393
N-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]acetamide
CID 19810893
N'-(4-bromo-2,6-dimethylphenyl)-2-chloroethanimidamide
CID 169369458
N-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-imine
CID 135280715
6-bromo-N-[(Z)-butan-2-ylideneamino]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 50882473
1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone
CID 118809446

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine?
The IUPAC name of N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine (CID 153345914) is N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine.
What is the SMILES notation for N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine?
The canonical SMILES for N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine is CCC/C(C)=N/c1c(C)cc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine?
The InChIKey is RUEPDRDLMFDMAB-GIJQJNRQSA-N. The full InChI is InChI=1S/C13H15BrF3N/c1-4-5-9(3)18-12-8(2)6-10(14)7-11(12)13(15,16)17/h6-7H,4-5H2,1-3H3/b18-9+.
What are the key properties of N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine?
N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine has a molecular weight of 322.17 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine is sourced from PubChem (CID 153345914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).