3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline

C14H21F2N3 — CID 63736545

IUPAC3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2C(F)F)CC1(C)C
InChIInChI=1S/C14H21F2N3/c1-14(2)9-19(7-6-18(14)3)12-5-4-10(17)8-11(12)13(15)16/h4-5,8,13H,6-7,9,17H2,1-3H3
InChIKeyWNRLTWQSIRPQQI-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.74
Rot. Bonds2

About 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline

3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline (PubChem CID 63736545) has the molecular formula C14H21F2N3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline
PubChem CID63736545
Molecular FormulaC14H21F2N3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2C(F)F)CC1(C)C
InChIInChI=1S/C14H21F2N3/c1-14(2)9-19(7-6-18(14)3)12-5-4-10(17)8-11(12)13(15)16/h4-5,8,13H,6-7,9,17H2,1-3H3
InChIKeyWNRLTWQSIRPQQI-UHFFFAOYSA-N
XLogP2.74
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.74
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 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline (CID 63736545) is 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline is CN1CCN(c2ccc(N)cc2C(F)F)CC1(C)C.
What is the InChIKey of 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The InChIKey is WNRLTWQSIRPQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3/c1-14(2)9-19(7-6-18(14)3)12-5-4-10(17)8-11(12)13(15)16/h4-5,8,13H,6-7,9,17H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline has a molecular weight of 269.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline is sourced from PubChem (CID 63736545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).