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

C13H13F4NOS — CID 79885102

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)N1CCCSCC1
InChIInChI=1S/C13H13F4NOS/c14-11-9(3-1-4-10(11)13(15,16)17)12(19)18-5-2-7-20-8-6-18/h1,3-4H,2,5-8H2
InChIKeySEWYFRDDCWEFMI-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.42
Rot. Bonds1

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

[2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 79885102) has the molecular formula C13H13F4NOS and a molecular weight of 307.31 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID79885102
Molecular FormulaC13H13F4NOS
Molecular Weight307.31 g/mol
Exact Mass307.07
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)N1CCCSCC1
InChIInChI=1S/C13H13F4NOS/c14-11-9(3-1-4-10(11)13(15,16)17)12(19)18-5-2-7-20-8-6-18/h1,3-4H,2,5-8H2
InChIKeySEWYFRDDCWEFMI-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone (CID 79885102) is [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone is O=C(c1cccc(C(F)(F)F)c1F)N1CCCSCC1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is SEWYFRDDCWEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NOS/c14-11-9(3-1-4-10(11)13(15,16)17)12(19)18-5-2-7-20-8-6-18/h1,3-4H,2,5-8H2.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 307.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 79885102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).