HBHBSMKMZUWDOB-UHFFFAOYSA-N

Name: HBHBSMKMZUWDOB-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₁H₃₃F₃N₂ — CID 162578373

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

IUPACN-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(C2=CCC(C(F)(F)F)C=C2)n1

InChIInChI=1S/C31H33F3N2/c1-20(2)25-12-8-13-26(21(3)4)30(25)36-29(23-10-6-5-7-11-23)28-15-9-14-27(35-28)22-16-18-24(19-17-22)31(32,33)34/h5-18,20-21,24,29,36H,19H2,1-4H3

InChIKeyHBHBSMKMZUWDOB-UHFFFAOYSA-N

MW490.61 g/mol

LogP9.05

Rot. Bonds7

About HBHBSMKMZUWDOB-UHFFFAOYSA-N

HBHBSMKMZUWDOB-UHFFFAOYSA-N (PubChem CID 162578373) has the molecular formula C₃₁H₃₃F₃N₂ and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound Name	HBHBSMKMZUWDOB-UHFFFAOYSA-N
PubChem CID	162578373
Molecular Formula	C₃₁H₃₃F₃N₂
Molecular Weight	490.61 g/mol
Exact Mass	490.26
IUPAC Name	N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
SMILES	CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(C2=CCC(C(F)(F)F)C=C2)n1
InChI	InChI=1S/C31H33F3N2/c1-20(2)25-12-8-13-26(21(3)4)30(25)36-29(23-10-6-5-7-11-23)28-15-9-14-27(35-28)22-16-18-24(19-17-22)31(32,33)34/h5-18,20-21,24,29,36H,19H2,1-4H3
InChIKey	HBHBSMKMZUWDOB-UHFFFAOYSA-N
XLogP	9.05
TPSA	24.92 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of HBHBSMKMZUWDOB-UHFFFAOYSA-N?

The IUPAC name of HBHBSMKMZUWDOB-UHFFFAOYSA-N (CID 162578373) is N-[phenyl-[6-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.

What is the SMILES notation for HBHBSMKMZUWDOB-UHFFFAOYSA-N?

The canonical SMILES for HBHBSMKMZUWDOB-UHFFFAOYSA-N is CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1cccc(C2=CCC(C(F)(F)F)C=C2)n1.

What is the InChIKey of HBHBSMKMZUWDOB-UHFFFAOYSA-N?

The InChIKey is HBHBSMKMZUWDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2/c1-20(2)25-12-8-13-26(21(3)4)30(25)36-29(23-10-6-5-7-11-23)28-15-9-14-27(35-28)22-16-18-24(19-17-22)31(32,33)34/h5-18,20-21,24,29,36H,19H2,1-4H3.

What are the key properties of HBHBSMKMZUWDOB-UHFFFAOYSA-N?

HBHBSMKMZUWDOB-UHFFFAOYSA-N has a molecular weight of 490.61 g/mol, XLogP of 9.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for HBHBSMKMZUWDOB-UHFFFAOYSA-N is sourced from PubChem (CID 162578373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 162578373 — identifiers, structure, computed properties (public domain)

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