1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane

C13H16F4N2 — CID 103372145

IUPAC1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCc1cccc(F)c1N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C13H16F4N2/c1-9-3-2-4-11(14)12(9)19-6-5-18-7-10(8-19)13(15,16)17/h2-4,10,18H,5-8H2,1H3
InChIKeyZSMPSUFWWTYKPH-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.72
Rot. Bonds1

About 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane

1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372145) has the molecular formula C13H16F4N2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372145
Molecular FormulaC13H16F4N2
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCc1cccc(F)c1N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C13H16F4N2/c1-9-3-2-4-11(14)12(9)19-6-5-18-7-10(8-19)13(15,16)17/h2-4,10,18H,5-8H2,1H3
InChIKeyZSMPSUFWWTYKPH-UHFFFAOYSA-N
XLogP2.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol
CID 84729581
1-(2,5-difluorophenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371862
1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371881
1-pyrimidin-5-yl-6-(trifluoromethyl)-1,4-diazepane
CID 107589799
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107106996
1-(2-bromo-6-fluorophenyl)-3-cyclohexylpiperazine
CID 107603913
3-methyl-2-piperazin-1-ylaniline
CID 23079646
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 107110319
3-butan-2-yl-1-(2,6-difluorophenyl)piperazine
CID 64926019
(2R)-2-(2-fluoro-6-methylphenyl)piperazine
CID 131128781
3-fluoro-2-piperazin-1-ylbenzaldehyde
CID 26188733
1-(2,2-dimethylcyclopropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371999

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372145) is 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane is Cc1cccc(F)c1N1CCNCC(C(F)(F)F)C1.
What is the InChIKey of 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is ZSMPSUFWWTYKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2/c1-9-3-2-4-11(14)12(9)19-6-5-18-7-10(8-19)13(15,16)17/h2-4,10,18H,5-8H2,1H3.
What are the key properties of 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 276.28 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methylphenyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).