1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane

C13H17F3N2O — CID 61057074

IUPAC1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)Oc1ccccc1CN1CCCNCC1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)19-12-5-2-1-4-11(12)10-18-8-3-6-17-7-9-18/h1-2,4-5,17H,3,6-10H2
InChIKeyZMOIXYHBBXXZEE-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.38
Rot. Bonds3

About 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane

1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane (PubChem CID 61057074) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
PubChem CID61057074
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)Oc1ccccc1CN1CCCNCC1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)19-12-5-2-1-4-11(12)10-18-8-3-6-17-7-9-18/h1-2,4-5,17H,3,6-10H2
InChIKeyZMOIXYHBBXXZEE-UHFFFAOYSA-N
XLogP2.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 154900642
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
1-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazine
CID 90732660
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033
5-(piperazin-1-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 118112508
1-(naphthalen-1-ylmethyl)-1,5-diazocane
CID 62369644
(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 98743088
1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 138985666
1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117436770
1-methyl-4-[[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]methyl]piperazine
CID 77088709
N-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 83006472

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane (CID 61057074) is 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane is FC(F)(F)Oc1ccccc1CN1CCCNCC1.
What is the InChIKey of 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane?
The InChIKey is ZMOIXYHBBXXZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)19-12-5-2-1-4-11(12)10-18-8-3-6-17-7-9-18/h1-2,4-5,17H,3,6-10H2.
What are the key properties of 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane?
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane has a molecular weight of 274.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 61057074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).