(2,2,2-trichloro-1-phenylmethoxyethylidene)azanium

C9H9Cl3NO+ — CID 140886951

IUPAC(2,2,2-trichloro-1-phenylmethoxyethylidene)azanium
SMILES[NH2+]=C(OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2/p+1
InChIKeyHUZCTWYDQIQZPM-UHFFFAOYSA-O
MW253.54 g/mol
LogP1.73
Rot. Bonds2

About (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium

(2,2,2-trichloro-1-phenylmethoxyethylidene)azanium (PubChem CID 140886951) has the molecular formula C9H9Cl3NO+ and a molecular weight of 253.54 g/mol. Its IUPAC name is (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium.

Molecular Properties

Compound Name(2,2,2-trichloro-1-phenylmethoxyethylidene)azanium
PubChem CID140886951
Molecular FormulaC9H9Cl3NO+
Molecular Weight253.54 g/mol
Exact Mass251.97
IUPAC Name(2,2,2-trichloro-1-phenylmethoxyethylidene)azanium
SMILES[NH2+]=C(OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2/p+1
InChIKeyHUZCTWYDQIQZPM-UHFFFAOYSA-O
XLogP1.73
TPSA34.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

O-benzyl chloromethanethioate
CID 15014336
benzyl carbonochloridate
CID 10387
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
CID 174906307
CID 174906307
O-benzyl N-aminocarbamothioate
CID 54554304
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl 2-chloroacetate
CID 8786
benzyl N-chlorocarbamate
CID 2755304
2-phenylmethoxyprop-2-enenitrile
CID 23172777
benzyl carbamate;heptahydrochloride
CID 141351835

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium?
The IUPAC name of (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium (CID 140886951) is (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium.
What is the SMILES notation for (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium?
The canonical SMILES for (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium is [NH2+]=C(OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium?
The InChIKey is HUZCTWYDQIQZPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2/p+1.
What are the key properties of (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium?
(2,2,2-trichloro-1-phenylmethoxyethylidene)azanium has a molecular weight of 253.54 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1-phenylmethoxyethylidene)azanium is sourced from PubChem (CID 140886951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).