benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate

C17H17F3N4O2 — CID 161264062

IUPACbenzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1NNC(C(F)(F)F)C(c2ccccc2)N1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(13-9-5-2-6-10-13)22-24(23-21-15)16(25)26-11-12-7-3-1-4-8-12/h1-10,14-15,21-23H,11H2
InChIKeyVCXZKSNMGLBNJZ-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.82
Rot. Bonds3

About benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate

benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate (PubChem CID 161264062) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate
PubChem CID161264062
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Namebenzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1NNC(C(F)(F)F)C(c2ccccc2)N1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(13-9-5-2-6-10-13)22-24(23-21-15)16(25)26-11-12-7-3-1-4-8-12/h1-10,14-15,21-23H,11H2
InChIKeyVCXZKSNMGLBNJZ-UHFFFAOYSA-N
XLogP2.82
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 177452004
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 67058398
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049

Frequently Asked Questions

What is the IUPAC name of benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate?
The IUPAC name of benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate (CID 161264062) is benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate.
What is the SMILES notation for benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate?
The canonical SMILES for benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate is O=C(OCc1ccccc1)N1NNC(C(F)(F)F)C(c2ccccc2)N1.
What is the InChIKey of benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate?
The InChIKey is VCXZKSNMGLBNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(13-9-5-2-6-10-13)22-24(23-21-15)16(25)26-11-12-7-3-1-4-8-12/h1-10,14-15,21-23H,11H2.
What are the key properties of benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate?
benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate is sourced from PubChem (CID 161264062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).