1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone

C19H18F4N2O — CID 119414339

IUPAC1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1cc(F)ccc1-c1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C19H18F4N2O/c20-15-5-6-16(13-3-1-4-14(11-13)19(21,22)23)17(12-15)18(26)25-9-2-7-24-8-10-25/h1,3-6,11-12,24H,2,7-10H2
InChIKeyAGBKOUYYKZVDNH-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.95
Rot. Bonds2

About 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone

1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 119414339) has the molecular formula C19H18F4N2O and a molecular weight of 366.36 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID119414339
Molecular FormulaC19H18F4N2O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1cc(F)ccc1-c1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C19H18F4N2O/c20-15-5-6-16(13-3-1-4-14(11-13)19(21,22)23)17(12-15)18(26)25-9-2-7-24-8-10-25/h1,3-6,11-12,24H,2,7-10H2
InChIKeyAGBKOUYYKZVDNH-UHFFFAOYSA-N
XLogP3.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone (CID 119414339) is 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone is O=C(c1cc(F)ccc1-c1cccc(C(F)(F)F)c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is AGBKOUYYKZVDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O/c20-15-5-6-16(13-3-1-4-14(11-13)19(21,22)23)17(12-15)18(26)25-9-2-7-24-8-10-25/h1,3-6,11-12,24H,2,7-10H2.
What are the key properties of 1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 366.36 g/mol, XLogP of 3.95, 2 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-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 119414339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).