(NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine

C12H14F3NO — CID 53344533

IUPAC(NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine
SMILESC/C(=N\O)C(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-8(16-17)11(2,3)9-4-6-10(7-5-9)12(13,14)15/h4-7,17H,1-3H3/b16-8+
InChIKeySZSZKADHFQATCC-LZYBPNLTSA-N
MW245.24 g/mol
LogP3.83
Rot. Bonds2

About (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine

(NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine (PubChem CID 53344533) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine
PubChem CID53344533
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine
SMILESC/C(=N\O)C(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-8(16-17)11(2,3)9-4-6-10(7-5-9)12(13,14)15/h4-7,17H,1-3H3/b16-8+
InChIKeySZSZKADHFQATCC-LZYBPNLTSA-N
XLogP3.83
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 138977962
1-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 62787435
(NZ)-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
CID 19995449
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-[4-(trifluoromethyl)phenyl]-1-(4-trimethylsilylphenyl)ethanol
CID 101475604
N-methyl-4-(trifluoromethyl)benzenecarboximidate
CID 58832425
(NE)-N-(3,3-diphenylbutan-2-ylidene)hydroxylamine
CID 15259766
N-[1-hydroxyimino-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ylidene]hydroxylamine
CID 160945034
N'-hydroxy-2-[4-(trifluoromethyl)phenyl]propanimidamide
CID 122674174
4-(trifluoromethyl)(18F)phenol
CID 71660610
1-amino-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62774941
N-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
CID 164862104

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine (CID 53344533) is (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine is C/C(=N\O)C(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine?
The InChIKey is SZSZKADHFQATCC-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8(16-17)11(2,3)9-4-6-10(7-5-9)12(13,14)15/h4-7,17H,1-3H3/b16-8+.
What are the key properties of (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine?
(NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine has a molecular weight of 245.24 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-methyl-3-[4-(trifluoromethyl)phenyl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 53344533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).