4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one

C14H18F3N3O — CID 102889764

IUPAC4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(CN)cc2C(F)(F)F)CC1=O
InChIInChI=1S/C14H18F3N3O/c1-19-5-2-6-20(9-13(19)21)12-4-3-10(8-18)7-11(12)14(15,16)17/h3-4,7H,2,5-6,8-9,18H2,1H3
InChIKeyOFDBRIVJSQPSMG-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.83
Rot. Bonds2

About 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one

4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889764) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889764
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(CN)cc2C(F)(F)F)CC1=O
InChIInChI=1S/C14H18F3N3O/c1-19-5-2-6-20(9-13(19)21)12-4-3-10(8-18)7-11(12)14(15,16)17/h3-4,7H,2,5-6,8-9,18H2,1H3
InChIKeyOFDBRIVJSQPSMG-UHFFFAOYSA-N
XLogP1.83
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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QX-314 bromide
CID 9884487
Pincainide
CID 71267
4-acetyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
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CID 28447
1H-Azepine-1-acetamide, hexahydro-alpha-ethyl-N-(2,4,6-trimethylphenyl)-
CID 2827835

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one (CID 102889764) is 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ccc(CN)cc2C(F)(F)F)CC1=O.
What is the InChIKey of 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is OFDBRIVJSQPSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-19-5-2-6-20(9-13(19)21)12-4-3-10(8-18)7-11(12)14(15,16)17/h3-4,7H,2,5-6,8-9,18H2,1H3.
What are the key properties of 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one?
4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 301.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).