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

C15H20ClF3N2 — CID 63387970

IUPAC1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(CN2CCCN(CCCl)CC2)c1
InChIInChI=1S/C15H20ClF3N2/c16-5-8-20-6-2-7-21(10-9-20)12-13-3-1-4-14(11-13)15(17,18)19/h1,3-4,11H,2,5-10,12H2
InChIKeyYORSTIIKOAADSK-UHFFFAOYSA-N
MW320.79 g/mol
LogP3.45
Rot. Bonds4

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

1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 63387970) has the molecular formula C15H20ClF3N2 and a molecular weight of 320.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID63387970
Molecular FormulaC15H20ClF3N2
Molecular Weight320.79 g/mol
Exact Mass320.13
IUPAC Name1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(CN2CCCN(CCCl)CC2)c1
InChIInChI=1S/C15H20ClF3N2/c16-5-8-20-6-2-7-21(10-9-20)12-13-3-1-4-14(11-13)15(17,18)19/h1,3-4,11H,2,5-10,12H2
InChIKeyYORSTIIKOAADSK-UHFFFAOYSA-N
XLogP3.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 53.45
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-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
1-[[4-(difluoromethoxy)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171701581
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
CID 102246471
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 63387970) is 1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1cccc(CN2CCCN(CCCl)CC2)c1.
What is the InChIKey of 1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is YORSTIIKOAADSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2/c16-5-8-20-6-2-7-21(10-9-20)12-13-3-1-4-14(11-13)15(17,18)19/h1,3-4,11H,2,5-10,12H2.
What are the key properties of 1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 320.79 g/mol, XLogP of 3.45, 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-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 63387970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).