1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane

C14H18ClF3N2 — CID 63392309

IUPAC1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1N1CCCN(CCCl)CC1
InChIInChI=1S/C14H18ClF3N2/c15-6-9-19-7-3-8-20(11-10-19)13-5-2-1-4-12(13)14(16,17)18/h1-2,4-5H,3,6-11H2
InChIKeyZXDHKCRYXAPXOP-UHFFFAOYSA-N
MW306.76 g/mol
LogP3.46
Rot. Bonds3

About 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane

1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane (PubChem CID 63392309) has the molecular formula C14H18ClF3N2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
PubChem CID63392309
Molecular FormulaC14H18ClF3N2
Molecular Weight306.76 g/mol
Exact Mass306.11
IUPAC Name1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1N1CCCN(CCCl)CC1
InChIInChI=1S/C14H18ClF3N2/c15-6-9-19-7-3-8-20(11-10-19)13-5-2-1-4-12(13)14(16,17)18/h1-2,4-5H,3,6-11H2
InChIKeyZXDHKCRYXAPXOP-UHFFFAOYSA-N
XLogP3.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane (CID 63392309) is 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane is FC(F)(F)c1ccccc1N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane?
The InChIKey is ZXDHKCRYXAPXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2/c15-6-9-19-7-3-8-20(11-10-19)13-5-2-1-4-12(13)14(16,17)18/h1-2,4-5H,3,6-11H2.
What are the key properties of 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane has a molecular weight of 306.76 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 63392309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).