1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride

C12H21Cl2FN2O — CID 47000648

IUPAC1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
SMILESCl.Cl.Fc1ccccc1CN1CCCNCC1.O
InChIInChI=1S/C12H17FN2.2ClH.H2O/c13-12-5-2-1-4-11(12)10-15-8-3-6-14-7-9-15;;;/h1-2,4-5,14H,3,6-10H2;2*1H;1H2
InChIKeyXWUHQIPTLXDICG-UHFFFAOYSA-N
MW299.22 g/mol
LogP1.64
Rot. Bonds2

About 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride

1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride (PubChem CID 47000648) has the molecular formula C12H21Cl2FN2O and a molecular weight of 299.22 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
PubChem CID47000648
Molecular FormulaC12H21Cl2FN2O
Molecular Weight299.22 g/mol
Exact Mass298.10
IUPAC Name1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
SMILESCl.Cl.Fc1ccccc1CN1CCCNCC1.O
InChIInChI=1S/C12H17FN2.2ClH.H2O/c13-12-5-2-1-4-11(12)10-15-8-3-6-14-7-9-15;;;/h1-2,4-5,14H,3,6-10H2;2*1H;1H2
InChIKeyXWUHQIPTLXDICG-UHFFFAOYSA-N
XLogP1.64
TPSA46.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 61057074
1-(naphthalen-1-ylmethyl)-1,5-diazocane
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1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
CID 61057832
1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117436770
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[[2-(2,2-difluoroethyl)phenyl]methyl]piperazine
CID 84701976
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride (CID 47000648) is 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride is Cl.Cl.Fc1ccccc1CN1CCCNCC1.O.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride?
The InChIKey is XWUHQIPTLXDICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2.2ClH.H2O/c13-12-5-2-1-4-11(12)10-15-8-3-6-14-7-9-15;;;/h1-2,4-5,14H,3,6-10H2;2*1H;1H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride?
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride has a molecular weight of 299.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride is sourced from PubChem (CID 47000648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).