2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane

C16H21F4N — CID 107289102

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane
SMILESCCCC1(c2ccc(F)c(C(F)(F)F)c2)CCCCCN1
InChIInChI=1S/C16H21F4N/c1-2-8-15(9-4-3-5-10-21-15)12-6-7-14(17)13(11-12)16(18,19)20/h6-7,11,21H,2-5,8-10H2,1H3
InChIKeyJZEZGQMXLXVFSG-UHFFFAOYSA-N
MW303.34 g/mol
LogP5.00
Rot. Bonds3

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane

2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane (PubChem CID 107289102) has the molecular formula C16H21F4N and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane
PubChem CID107289102
Molecular FormulaC16H21F4N
Molecular Weight303.34 g/mol
Exact Mass303.16
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane
SMILESCCCC1(c2ccc(F)c(C(F)(F)F)c2)CCCCCN1
InChIInChI=1S/C16H21F4N/c1-2-8-15(9-4-3-5-10-21-15)12-6-7-14(17)13(11-12)16(18,19)20/h6-7,11,21H,2-5,8-10H2,1H3
InChIKeyJZEZGQMXLXVFSG-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.34
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane (CID 107289102) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane is CCCC1(c2ccc(F)c(C(F)(F)F)c2)CCCCCN1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane?
The InChIKey is JZEZGQMXLXVFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N/c1-2-8-15(9-4-3-5-10-21-15)12-6-7-14(17)13(11-12)16(18,19)20/h6-7,11,21H,2-5,8-10H2,1H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane has a molecular weight of 303.34 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane is sourced from PubChem (CID 107289102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).