N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

C12H13F3N2S — CID 3604312

IUPACN-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESFC(F)(F)c1cccc(NC2=NCCCCS2)c1
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)9-4-3-5-10(8-9)17-11-16-6-1-2-7-18-11/h3-5,8H,1-2,6-7H2,(H,16,17)
InChIKeyCOCIJPSZJDLECF-UHFFFAOYSA-N
MW274.31 g/mol
LogP4.00
Rot. Bonds1

About N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (PubChem CID 3604312) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
PubChem CID3604312
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC NameN-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESFC(F)(F)c1cccc(NC2=NCCCCS2)c1
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)9-4-3-5-10(8-9)17-11-16-6-1-2-7-18-11/h3-5,8H,1-2,6-7H2,(H,16,17)
InChIKeyCOCIJPSZJDLECF-UHFFFAOYSA-N
XLogP4.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (CID 3604312) is N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is FC(F)(F)c1cccc(NC2=NCCCCS2)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The InChIKey is COCIJPSZJDLECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c13-12(14,15)9-4-3-5-10(8-9)17-11-16-6-1-2-7-18-11/h3-5,8H,1-2,6-7H2,(H,16,17).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine has a molecular weight of 274.31 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is sourced from PubChem (CID 3604312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).