methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate

C14H13F3N2O2 — CID 171840130

IUPACmethyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NCCN=C(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H13F3N2O2/c1-21-13(20)10-4-2-9(3-5-10)11-8-12(14(15,16)17)19-7-6-18-11/h2-5H,6-8H2,1H3
InChIKeyZOZRUEZMVAEPOS-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.67
Rot. Bonds2

About methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate

methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate (PubChem CID 171840130) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate
PubChem CID171840130
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Namemethyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NCCN=C(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H13F3N2O2/c1-21-13(20)10-4-2-9(3-5-10)11-8-12(14(15,16)17)19-7-6-18-11/h2-5H,6-8H2,1H3
InChIKeyZOZRUEZMVAEPOS-UHFFFAOYSA-N
XLogP2.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate
CID 139466538
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
CID 101477525
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
methyl 4-(5-methoxy-3H-indol-2-yl)benzoate
CID 149248576
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate?
The IUPAC name of methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate (CID 171840130) is methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate?
The canonical SMILES for methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate is COC(=O)c1ccc(C2=NCCN=C(C(F)(F)F)C2)cc1.
What is the InChIKey of methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate?
The InChIKey is ZOZRUEZMVAEPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-21-13(20)10-4-2-9(3-5-10)11-8-12(14(15,16)17)19-7-6-18-11/h2-5H,6-8H2,1H3.
What are the key properties of methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate?
methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate has a molecular weight of 298.26 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepin-5-yl]benzoate is sourced from PubChem (CID 171840130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).