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

C13H18ClF3N2O — CID 119906729

IUPAC1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C13H17F3N2O.ClH/c14-13(15,16)19-12-4-2-11(3-5-12)10-18-8-1-6-17-7-9-18;/h2-5,17H,1,6-10H2;1H
InChIKeyXDAULOXDULWFBX-UHFFFAOYSA-N
MW310.75 g/mol
LogP2.80
Rot. Bonds3

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

1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride (PubChem CID 119906729) has the molecular formula C13H18ClF3N2O and a molecular weight of 310.75 g/mol. Its IUPAC name is 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
PubChem CID119906729
Molecular FormulaC13H18ClF3N2O
Molecular Weight310.75 g/mol
Exact Mass310.11
IUPAC Name1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C13H17F3N2O.ClH/c14-13(15,16)19-12-4-2-11(3-5-12)10-18-8-1-6-17-7-9-18;/h2-5,17H,1,6-10H2;1H
InChIKeyXDAULOXDULWFBX-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane
CID 90744038
1-[[4-[3-[4-(trifluoromethoxy)phenyl]propoxy]phenyl]methyl]piperazine
CID 141351579
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 61057074
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 138985666
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride (CID 119906729) is 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride is Cl.FC(F)(F)Oc1ccc(CN2CCCNCC2)cc1.
What is the InChIKey of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride?
The InChIKey is XDAULOXDULWFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O.ClH/c14-13(15,16)19-12-4-2-11(3-5-12)10-18-8-1-6-17-7-9-18;/h2-5,17H,1,6-10H2;1H.
What are the key properties of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride?
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride has a molecular weight of 310.75 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119906729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).