1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane

Name: 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₇F₃N₄ — CID 141432814

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane

SMILESFC(F)(F)c1ccccc1-c1cnc(N2CCCNCC2)nc1

InChIInChI=1S/C16H17F3N4/c17-16(18,19)14-5-2-1-4-13(14)12-10-21-15(22-11-12)23-8-3-6-20-7-9-23/h1-2,4-5,10-11,20H,3,6-9H2

InChIKeySXVLRPSKTYBVDW-UHFFFAOYSA-N

MW322.33 g/mol

LogP2.96

Rot. Bonds2

About 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane

1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane (PubChem CID 141432814) has the molecular formula C₁₆H₁₇F₃N₄ and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name	1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane
PubChem CID	141432814
Molecular Formula	C₁₆H₁₇F₃N₄
Molecular Weight	322.33 g/mol
Exact Mass	322.14
IUPAC Name	1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane
SMILES	FC(F)(F)c1ccccc1-c1cnc(N2CCCNCC2)nc1
InChI	InChI=1S/C16H17F3N4/c17-16(18,19)14-5-2-1-4-13(14)12-10-21-15(22-11-12)23-8-3-6-20-7-9-23/h1-2,4-5,10-11,20H,3,6-9H2
InChIKey	SXVLRPSKTYBVDW-UHFFFAOYSA-N
XLogP	2.96
TPSA	41.05 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.33
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane?

The IUPAC name of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane (CID 141432814) is 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane.

What is the SMILES notation for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane?

The canonical SMILES for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane is FC(F)(F)c1ccccc1-c1cnc(N2CCCNCC2)nc1.

What is the InChIKey of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane?

The InChIKey is SXVLRPSKTYBVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4/c17-16(18,19)14-5-2-1-4-13(14)12-10-21-15(22-11-12)23-8-3-6-20-7-9-23/h1-2,4-5,10-11,20H,3,6-9H2.

What are the key properties of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane?

1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 322.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 141432814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 141432814 — identifiers, structure, computed properties (public domain)

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