1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride

C14H19ClF2N2O2 — CID 119416195

IUPAC1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccccc1OC(F)F)N1CCCNCC1
InChIInChI=1S/C14H18F2N2O2.ClH/c15-14(16)20-12-5-2-1-4-11(12)10-13(19)18-8-3-6-17-7-9-18;/h1-2,4-5,14,17H,3,6-10H2;1H
InChIKeyAAKQSCGFCNVFLD-UHFFFAOYSA-N
MW320.77 g/mol
LogP2.07
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride (PubChem CID 119416195) has the molecular formula C14H19ClF2N2O2 and a molecular weight of 320.77 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride
PubChem CID119416195
Molecular FormulaC14H19ClF2N2O2
Molecular Weight320.77 g/mol
Exact Mass320.11
IUPAC Name1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccccc1OC(F)F)N1CCCNCC1
InChIInChI=1S/C14H18F2N2O2.ClH/c15-14(16)20-12-5-2-1-4-11(12)10-13(19)18-8-3-6-17-7-9-18;/h1-2,4-5,14,17H,3,6-10H2;1H
InChIKeyAAKQSCGFCNVFLD-UHFFFAOYSA-N
XLogP2.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
CID 119166793
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
1-[2-[2-(difluoromethoxy)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354951
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
CID 86970683
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
2-[2-(difluoromethoxy)phenyl]-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 120732889
2-[2-(difluoromethoxy)anilino]-1-pyrrolidin-1-ylethanone
CID 43217747
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
CID 120804939
2-(2-piperazin-1-ylphenyl)-1-pyrrolidin-1-ylethanone
CID 35752459
2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416494
2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
1-[[2-[2-(difluoromethoxy)phenyl]phenyl]methyl]piperazine
CID 23046054

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride (CID 119416195) is 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride is Cl.O=C(Cc1ccccc1OC(F)F)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride?
The InChIKey is AAKQSCGFCNVFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2.ClH/c15-14(16)20-12-5-2-1-4-11(12)10-13(19)18-8-3-6-17-7-9-18;/h1-2,4-5,14,17H,3,6-10H2;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride has a molecular weight of 320.77 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-[2-(difluoromethoxy)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 119416195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).