1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane

C14H20ClFN2 — CID 63387530

IUPAC1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(CN2CCCN(CCCl)CC2)c1
InChIInChI=1S/C14H20ClFN2/c15-5-8-17-6-2-7-18(10-9-17)12-13-3-1-4-14(16)11-13/h1,3-4,11H,2,5-10,12H2
InChIKeyWBOQJTSKWDUGKP-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.57
Rot. Bonds4

About 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 63387530) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
PubChem CID63387530
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(CN2CCCN(CCCl)CC2)c1
InChIInChI=1S/C14H20ClFN2/c15-5-8-17-6-2-7-18(10-9-17)12-13-3-1-4-14(16)11-13/h1,3-4,11H,2,5-10,12H2
InChIKeyWBOQJTSKWDUGKP-UHFFFAOYSA-N
XLogP2.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 103041322
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
1-[(3-fluorophenyl)methyl]-4-prop-2-ynylpiperazine
CID 138041794
1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 114349093
1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63388082
1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 138806391

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane (CID 63387530) is 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane is Fc1cccc(CN2CCCN(CCCl)CC2)c1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is WBOQJTSKWDUGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c15-5-8-17-6-2-7-18(10-9-17)12-13-3-1-4-14(16)11-13/h1,3-4,11H,2,5-10,12H2.
What are the key properties of 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 270.78 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 63387530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).