(6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one

C14H16F5NO — CID 143562723

IUPAC(6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESO=C1CCC[C@@H](C2CC=CC(F)=C2F)CN1CC(F)(F)F
InChIInChI=1S/C14H16F5NO/c15-11-5-2-4-10(13(11)16)9-3-1-6-12(21)20(7-9)8-14(17,18)19/h2,5,9-10H,1,3-4,6-8H2/t9-,10?/m1/s1
InChIKeyUWTCOPKLDUPASU-YHMJZVADSA-N
MW309.28 g/mol
LogP3.90
Rot. Bonds2

About (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one

(6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one (PubChem CID 143562723) has the molecular formula C14H16F5NO and a molecular weight of 309.28 g/mol. Its IUPAC name is (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one.

Molecular Properties

Compound Name(6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one
PubChem CID143562723
Molecular FormulaC14H16F5NO
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name(6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESO=C1CCC[C@@H](C2CC=CC(F)=C2F)CN1CC(F)(F)F
InChIInChI=1S/C14H16F5NO/c15-11-5-2-4-10(13(11)16)9-3-1-6-12(21)20(7-9)8-14(17,18)19/h2,5,9-10H,1,3-4,6-8H2/t9-,10?/m1/s1
InChIKeyUWTCOPKLDUPASU-YHMJZVADSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one?
The IUPAC name of (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one (CID 143562723) is (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one.
What is the SMILES notation for (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one?
The canonical SMILES for (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one is O=C1CCC[C@@H](C2CC=CC(F)=C2F)CN1CC(F)(F)F.
What is the InChIKey of (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one?
The InChIKey is UWTCOPKLDUPASU-YHMJZVADSA-N. The full InChI is InChI=1S/C14H16F5NO/c15-11-5-2-4-10(13(11)16)9-3-1-6-12(21)20(7-9)8-14(17,18)19/h2,5,9-10H,1,3-4,6-8H2/t9-,10?/m1/s1.
What are the key properties of (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one?
(6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one has a molecular weight of 309.28 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)azepan-2-one is sourced from PubChem (CID 143562723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).