methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate

C28H17F6NO2 — CID 162717121

IUPACmethyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
SMILESCOC(=O)c1cc2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3ccccc3c2cc1N
InChIInChI=1S/C28H17F6NO2/c1-37-26(36)23-12-21-19-8-6-14(16-9-7-15(27(29,30)31)11-24(16)28(32,33)34)10-20(19)17-4-2-3-5-18(17)22(21)13-25(23)35/h2-13H,35H2,1H3
InChIKeyVMMZLSPPFZXQAY-UHFFFAOYSA-N
MW513.44 g/mol
LogP8.22
Rot. Bonds2

About methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate

methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate (PubChem CID 162717121) has the molecular formula C28H17F6NO2 and a molecular weight of 513.44 g/mol. Its IUPAC name is methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
PubChem CID162717121
Molecular FormulaC28H17F6NO2
Molecular Weight513.44 g/mol
Exact Mass513.12
IUPAC Namemethyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
SMILESCOC(=O)c1cc2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3ccccc3c2cc1N
InChIInChI=1S/C28H17F6NO2/c1-37-26(36)23-12-21-19-8-6-14(16-9-7-15(27(29,30)31)11-24(16)28(32,33)34)10-20(19)17-4-2-3-5-18(17)22(21)13-25(23)35/h2-13H,35H2,1H3
InChIKeyVMMZLSPPFZXQAY-UHFFFAOYSA-N
XLogP8.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-7-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
CID 162717110
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 2-amino-5-(2-fluorophenyl)benzoate
CID 82572889
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate?
The IUPAC name of methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate (CID 162717121) is methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate?
The canonical SMILES for methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate is COC(=O)c1cc2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3ccccc3c2cc1N.
What is the InChIKey of methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate?
The InChIKey is VMMZLSPPFZXQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F6NO2/c1-37-26(36)23-12-21-19-8-6-14(16-9-7-15(27(29,30)31)11-24(16)28(32,33)34)10-20(19)17-4-2-3-5-18(17)22(21)13-25(23)35/h2-13H,35H2,1H3.
What are the key properties of methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate?
methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate has a molecular weight of 513.44 g/mol, XLogP of 8.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate is sourced from PubChem (CID 162717121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).