1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane

C14H20F2N2 — CID 82298844

IUPAC1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane
SMILESCCC(c1cc(F)ccc1F)N1CCCNCC1
InChIInChI=1S/C14H20F2N2/c1-2-14(18-8-3-6-17-7-9-18)12-10-11(15)4-5-13(12)16/h4-5,10,14,17H,2-3,6-9H2,1H3
InChIKeyPFFAOFNSVLJQHJ-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.71
Rot. Bonds3

About 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane

1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane (PubChem CID 82298844) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane
PubChem CID82298844
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane
SMILESCCC(c1cc(F)ccc1F)N1CCCNCC1
InChIInChI=1S/C14H20F2N2/c1-2-14(18-8-3-6-17-7-9-18)12-10-11(15)4-5-13(12)16/h4-5,10,14,17H,2-3,6-9H2,1H3
InChIKeyPFFAOFNSVLJQHJ-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2,5-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171277042
1-[(1S)-1-(5-chloro-2-fluorophenyl)propyl]piperazine
CID 96677014
1-[(1R)-1-(5-chloro-2-fluorophenyl)propyl]piperazine
CID 96677015
1-[(1R)-1-(2,5-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182462
(2R)-2-(2,5-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174342
1-[(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171793
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279886
1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171292983
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[(1S)-2-cyclopropyl-1-(2,5-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171164206
1-[(1S)-1-(4-fluoro-2-methoxyphenyl)propyl]piperazine
CID 171164771
1-[(1R)-1-(4-fluoro-2-methoxyphenyl)propyl]piperazine
CID 171170122

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane?
The IUPAC name of 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane (CID 82298844) is 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane is CCC(c1cc(F)ccc1F)N1CCCNCC1.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane?
The InChIKey is PFFAOFNSVLJQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-2-14(18-8-3-6-17-7-9-18)12-10-11(15)4-5-13(12)16/h4-5,10,14,17H,2-3,6-9H2,1H3.
What are the key properties of 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane?
1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane has a molecular weight of 254.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)propyl]-1,4-diazepane is sourced from PubChem (CID 82298844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).