1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride

C13H15ClF4N2O — CID 119418441

IUPAC1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cc(C(F)(F)F)ccc1F)N1CCCNCC1
InChIInChI=1S/C13H14F4N2O.ClH/c14-11-3-2-9(13(15,16)17)8-10(11)12(20)19-6-1-4-18-5-7-19;/h2-3,8,18H,1,4-7H2;1H
InChIKeyCWUQEOREOJZMPA-UHFFFAOYSA-N
MW326.72 g/mol
LogP2.70
Rot. Bonds1

About 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride

1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 119418441) has the molecular formula C13H15ClF4N2O and a molecular weight of 326.72 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID119418441
Molecular FormulaC13H15ClF4N2O
Molecular Weight326.72 g/mol
Exact Mass326.08
IUPAC Name1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cc(C(F)(F)F)ccc1F)N1CCCNCC1
InChIInChI=1S/C13H14F4N2O.ClH/c14-11-3-2-9(13(15,16)17)8-10(11)12(20)19-6-1-4-18-5-7-19;/h2-3,8,18H,1,4-7H2;1H
InChIKeyCWUQEOREOJZMPA-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide
CID 119414587
1-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119418180
1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 119414339
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80660661
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
CID 119415115
3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115970002
1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119415426
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119415116
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
[4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone
CID 166358067

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 119418441) is 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.O=C(c1cc(C(F)(F)F)ccc1F)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is CWUQEOREOJZMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O.ClH/c14-11-3-2-9(13(15,16)17)8-10(11)12(20)19-6-1-4-18-5-7-19;/h2-3,8,18H,1,4-7H2;1H.
What are the key properties of 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 326.72 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119418441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).