1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane

C14H18Cl2FN — CID 102620248

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane
SMILESFc1ccc(Cl)c(CN2CCCCCC2CCl)c1
InChIInChI=1S/C14H18Cl2FN/c15-9-13-4-2-1-3-7-18(13)10-11-8-12(17)5-6-14(11)16/h5-6,8,13H,1-4,7,9-10H2
InChIKeySFIIMPNSBIKIGC-UHFFFAOYSA-N
MW290.21 g/mol
LogP4.46
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane

1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane (PubChem CID 102620248) has the molecular formula C14H18Cl2FN and a molecular weight of 290.21 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane
PubChem CID102620248
Molecular FormulaC14H18Cl2FN
Molecular Weight290.21 g/mol
Exact Mass289.08
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane
SMILESFc1ccc(Cl)c(CN2CCCCCC2CCl)c1
InChIInChI=1S/C14H18Cl2FN/c15-9-13-4-2-1-3-7-18(13)10-11-8-12(17)5-6-14(11)16/h5-6,8,13H,1-4,7,9-10H2
InChIKeySFIIMPNSBIKIGC-UHFFFAOYSA-N
XLogP4.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620187
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 120966357
2-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine
CID 65318647
1-[2-[(2R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]ethyl]-4-methylpiperazine
CID 99932558
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanesulfonamide
CID 122150909
2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
CID 106869918
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
CID 116638390
1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
CID 103041314
[(2R)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanol
CID 86329631
[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 86329767
[2-[(2-ethylazepan-1-yl)methyl]-5-fluorophenyl]methanamine
CID 104689110
(4S)-4-[(2S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl]pyrrolidin-2-one
CID 100642697

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane (CID 102620248) is 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane is Fc1ccc(Cl)c(CN2CCCCCC2CCl)c1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane?
The InChIKey is SFIIMPNSBIKIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FN/c15-9-13-4-2-1-3-7-18(13)10-11-8-12(17)5-6-14(11)16/h5-6,8,13H,1-4,7,9-10H2.
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane?
1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane has a molecular weight of 290.21 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane is sourced from PubChem (CID 102620248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).