1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride

C13H18ClF3N2 — CID 119906053

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
SMILESCl.FC(F)(F)c1cccc(CN2CCCNCC2)c1
InChIInChI=1S/C13H17F3N2.ClH/c14-13(15,16)12-4-1-3-11(9-12)10-18-7-2-5-17-6-8-18;/h1,3-4,9,17H,2,5-8,10H2;1H
InChIKeyQNOFZXNKXUPANV-UHFFFAOYSA-N
MW294.75 g/mol
LogP2.92
Rot. Bonds2

About 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride

1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride (PubChem CID 119906053) has the molecular formula C13H18ClF3N2 and a molecular weight of 294.75 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
PubChem CID119906053
Molecular FormulaC13H18ClF3N2
Molecular Weight294.75 g/mol
Exact Mass294.11
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
SMILESCl.FC(F)(F)c1cccc(CN2CCCNCC2)c1
InChIInChI=1S/C13H17F3N2.ClH/c14-13(15,16)12-4-1-3-11(9-12)10-18-7-2-5-17-6-8-18;/h1,3-4,9,17H,2,5-8,10H2;1H
InChIKeyQNOFZXNKXUPANV-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
CID 90760326
1-(azetidin-3-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 66202708
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64857823
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile
CID 82135654
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
1-[2-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enyl]piperazine
CID 117269449

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride (CID 119906053) is 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride is Cl.FC(F)(F)c1cccc(CN2CCCNCC2)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride?
The InChIKey is QNOFZXNKXUPANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2.ClH/c14-13(15,16)12-4-1-3-11(9-12)10-18-7-2-5-17-6-8-18;/h1,3-4,9,17H,2,5-8,10H2;1H.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride?
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride has a molecular weight of 294.75 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119906053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).