1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane

C14H20ClFN2 — CID 95474151

IUPAC1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane
SMILESFc1cccc(Cl)c1CCCN1CCCNCC1
InChIInChI=1S/C14H20ClFN2/c15-13-5-1-6-14(16)12(13)4-2-9-18-10-3-7-17-8-11-18/h1,5-6,17H,2-4,7-11H2
InChIKeyLOGJKGGOMURMGE-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.71
Rot. Bonds4

About 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane

1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane (PubChem CID 95474151) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane
PubChem CID95474151
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane
SMILESFc1cccc(Cl)c1CCCN1CCCNCC1
InChIInChI=1S/C14H20ClFN2/c15-13-5-1-6-14(16)12(13)4-2-9-18-10-3-7-17-8-11-18/h1,5-6,17H,2-4,7-11H2
InChIKeyLOGJKGGOMURMGE-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83931363
7-fluoro-2-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 95433584
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylbutan-1-amine
CID 82364520
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane
CID 43162548
2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
CID 122043467
1-[3-(3,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83924808
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-[(2-chloro-6-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885542
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane?
The IUPAC name of 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane (CID 95474151) is 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane is Fc1cccc(Cl)c1CCCN1CCCNCC1.
What is the InChIKey of 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane?
The InChIKey is LOGJKGGOMURMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c15-13-5-1-6-14(16)12(13)4-2-9-18-10-3-7-17-8-11-18/h1,5-6,17H,2-4,7-11H2.
What are the key properties of 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane?
1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane has a molecular weight of 270.78 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane is sourced from PubChem (CID 95474151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).