2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine

C13H13ClF3N — CID 91556476

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine
SMILESFC(F)(F)c1cc(C2CCCCC=N2)ccc1Cl
InChIInChI=1S/C13H13ClF3N/c14-11-6-5-9(8-10(11)13(15,16)17)12-4-2-1-3-7-18-12/h5-8,12H,1-4H2
InChIKeyNMTNNWRWLMIFRE-UHFFFAOYSA-N
MW275.70 g/mol
LogP5.04
Rot. Bonds1

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine

2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 91556476) has the molecular formula C13H13ClF3N and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine
PubChem CID91556476
Molecular FormulaC13H13ClF3N
Molecular Weight275.70 g/mol
Exact Mass275.07
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine
SMILESFC(F)(F)c1cc(C2CCCCC=N2)ccc1Cl
InChIInChI=1S/C13H13ClF3N/c14-11-6-5-9(8-10(11)13(15,16)17)12-4-2-1-3-7-18-12/h5-8,12H,1-4H2
InChIKeyNMTNNWRWLMIFRE-UHFFFAOYSA-N
XLogP5.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.70
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine (CID 91556476) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine is FC(F)(F)c1cc(C2CCCCC=N2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is NMTNNWRWLMIFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N/c14-11-6-5-9(8-10(11)13(15,16)17)12-4-2-1-3-7-18-12/h5-8,12H,1-4H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 275.70 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 91556476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).