4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline

C16H23F3N2 — CID 67315038

IUPAC4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)N1CCC(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H23F3N2/c1-11(2)21-7-5-12(6-8-21)9-13-3-4-14(20)10-15(13)16(17,18)19/h3-4,10-12H,5-9,20H2,1-2H3
InChIKeyQZGDMBHIXDAQAX-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.95
Rot. Bonds3

About 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline

4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 67315038) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID67315038
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)N1CCC(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H23F3N2/c1-11(2)21-7-5-12(6-8-21)9-13-3-4-14(20)10-15(13)16(17,18)19/h3-4,10-12H,5-9,20H2,1-2H3
InChIKeyQZGDMBHIXDAQAX-UHFFFAOYSA-N
XLogP3.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline (CID 67315038) is 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline is CC(C)N1CCC(Cc2ccc(N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is QZGDMBHIXDAQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-11(2)21-7-5-12(6-8-21)9-13-3-4-14(20)10-15(13)16(17,18)19/h3-4,10-12H,5-9,20H2,1-2H3.
What are the key properties of 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 300.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 67315038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).