1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine

C12H13F3N2O — CID 174557658

IUPAC1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine
SMILES[H]/N=C(C(\CC)=N\[H])/c1ccc(OC(F)(F)F)cc1C
InChIInChI=1S/C12H13F3N2O/c1-3-10(16)11(17)9-5-4-8(6-7(9)2)18-12(13,14)15/h4-6,16-17H,3H2,1-2H3/b16-10+,17-11-
InChIKeyQARXPKIWXBQVNP-VUTUTYQISA-N
MW258.24 g/mol
LogP3.69
Rot. Bonds4

About 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine

1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine (PubChem CID 174557658) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine.

Molecular Properties

Compound Name1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine
PubChem CID174557658
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine
SMILES[H]/N=C(C(\CC)=N\[H])/c1ccc(OC(F)(F)F)cc1C
InChIInChI=1S/C12H13F3N2O/c1-3-10(16)11(17)9-5-4-8(6-7(9)2)18-12(13,14)15/h4-6,16-17H,3H2,1-2H3/b16-10+,17-11-
InChIKeyQARXPKIWXBQVNP-VUTUTYQISA-N
XLogP3.69
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene
CID 142362556
N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 167530793
2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride
CID 159105640
2-methyl-1-propyl-4-(trifluoromethoxy)benzene
CID 118269891
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-ethyl-4-(trifluoromethoxy)benzamide
CID 141054178
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine?
The IUPAC name of 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine (CID 174557658) is 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine.
What is the SMILES notation for 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine?
The canonical SMILES for 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine is [H]/N=C(C(\CC)=N\[H])/c1ccc(OC(F)(F)F)cc1C.
What is the InChIKey of 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine?
The InChIKey is QARXPKIWXBQVNP-VUTUTYQISA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-3-10(16)11(17)9-5-4-8(6-7(9)2)18-12(13,14)15/h4-6,16-17H,3H2,1-2H3/b16-10+,17-11-.
What are the key properties of 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine?
1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine has a molecular weight of 258.24 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(trifluoromethoxy)phenyl]butane-1,2-diimine is sourced from PubChem (CID 174557658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).