4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline

C15H23F2N3 — CID 63736517

IUPAC4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline
SMILESCC(C)(C)N1CCN(c2ccc(N)cc2C(F)F)CC1
InChIInChI=1S/C15H23F2N3/c1-15(2,3)20-8-6-19(7-9-20)13-5-4-11(18)10-12(13)14(16)17/h4-5,10,14H,6-9,18H2,1-3H3
InChIKeyCRXNEKODIILANW-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.13
Rot. Bonds2

About 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline

4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline (PubChem CID 63736517) has the molecular formula C15H23F2N3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline
PubChem CID63736517
Molecular FormulaC15H23F2N3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline
SMILESCC(C)(C)N1CCN(c2ccc(N)cc2C(F)F)CC1
InChIInChI=1S/C15H23F2N3/c1-15(2,3)20-8-6-19(7-9-20)13-5-4-11(18)10-12(13)14(16)17/h4-5,10,14H,6-9,18H2,1-3H3
InChIKeyCRXNEKODIILANW-UHFFFAOYSA-N
XLogP3.13
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline?
The IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline (CID 63736517) is 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline.
What is the SMILES notation for 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline?
The canonical SMILES for 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline is CC(C)(C)N1CCN(c2ccc(N)cc2C(F)F)CC1.
What is the InChIKey of 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline?
The InChIKey is CRXNEKODIILANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3/c1-15(2,3)20-8-6-19(7-9-20)13-5-4-11(18)10-12(13)14(16)17/h4-5,10,14H,6-9,18H2,1-3H3.
What are the key properties of 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline?
4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline has a molecular weight of 283.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline is sourced from PubChem (CID 63736517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).