4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline

C14H18F3N3 — CID 61440415

IUPAC4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(N2CCN(C3CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3/c15-14(16,17)12-9-10(18)1-4-13(12)20-7-5-19(6-8-20)11-2-3-11/h1,4,9,11H,2-3,5-8,18H2
InChIKeyNBSUSPKMVOWDLQ-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.57
Rot. Bonds2

About 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline

4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline (PubChem CID 61440415) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline
PubChem CID61440415
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(N2CCN(C3CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3/c15-14(16,17)12-9-10(18)1-4-13(12)20-7-5-19(6-8-20)11-2-3-11/h1,4,9,11H,2-3,5-8,18H2
InChIKeyNBSUSPKMVOWDLQ-UHFFFAOYSA-N
XLogP2.57
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.57
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-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline (CID 61440415) is 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline is Nc1ccc(N2CCN(C3CC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline?
The InChIKey is NBSUSPKMVOWDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c15-14(16,17)12-9-10(18)1-4-13(12)20-7-5-19(6-8-20)11-2-3-11/h1,4,9,11H,2-3,5-8,18H2.
What are the key properties of 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline?
4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline has a molecular weight of 285.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61440415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).