2,2,2-trifluoroethyl benzenecarboximidate

C9H8F3NO — CID 102041341

IUPAC2,2,2-trifluoroethyl benzenecarboximidate
SMILES[H]/N=C(\OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C9H8F3NO/c10-9(11,12)6-14-8(13)7-4-2-1-3-5-7/h1-5,13H,6H2/b13-8-
InChIKeyYUDMSMMSANIYHL-JYRVWZFOSA-N
MW203.16 g/mol
LogP2.59
Rot. Bonds2

About 2,2,2-trifluoroethyl benzenecarboximidate

2,2,2-trifluoroethyl benzenecarboximidate (PubChem CID 102041341) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl benzenecarboximidate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl benzenecarboximidate
PubChem CID102041341
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Name2,2,2-trifluoroethyl benzenecarboximidate
SMILES[H]/N=C(\OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C9H8F3NO/c10-9(11,12)6-14-8(13)7-4-2-1-3-5-7/h1-5,13H,6H2/b13-8-
InChIKeyYUDMSMMSANIYHL-JYRVWZFOSA-N
XLogP2.59
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl benzenecarboximidate
CID 134844394
ethanimidoyl benzenecarboximidate
CID 130459009
bis(benzenecarboximidoyl) oxalate
CID 174616072
2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile
CID 139913049
2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate
CID 102048731
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
3-(2,2,2-trifluoroethoxy)prop-1-en-2-ylbenzene
CID 14469488
ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate
CID 60985373
ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
CID 70566768
1-phenyl-N-(2,2,2-trifluoroethoxy)ethanimine
CID 173208454
1-phenylethenyl-bis(2,2,2-trifluoroethoxy)phosphane
CID 14341019
ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate
CID 143937185

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl benzenecarboximidate?
The IUPAC name of 2,2,2-trifluoroethyl benzenecarboximidate (CID 102041341) is 2,2,2-trifluoroethyl benzenecarboximidate.
What is the SMILES notation for 2,2,2-trifluoroethyl benzenecarboximidate?
The canonical SMILES for 2,2,2-trifluoroethyl benzenecarboximidate is [H]/N=C(\OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl benzenecarboximidate?
The InChIKey is YUDMSMMSANIYHL-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H8F3NO/c10-9(11,12)6-14-8(13)7-4-2-1-3-5-7/h1-5,13H,6H2/b13-8-.
What are the key properties of 2,2,2-trifluoroethyl benzenecarboximidate?
2,2,2-trifluoroethyl benzenecarboximidate has a molecular weight of 203.16 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl benzenecarboximidate is sourced from PubChem (CID 102041341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).