3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline

C12H17F2N3 — CID 58377296

IUPAC3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(CCF)CC2)c(F)c1
InChIInChI=1S/C12H17F2N3/c13-3-4-16-5-7-17(8-6-16)12-2-1-10(15)9-11(12)14/h1-2,9H,3-8,15H2
InChIKeyVZXCGXMHAGXHBK-UHFFFAOYSA-N
MW241.28 g/mol
LogP1.50
Rot. Bonds3

About 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline

3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline (PubChem CID 58377296) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
PubChem CID58377296
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(CCF)CC2)c(F)c1
InChIInChI=1S/C12H17F2N3/c13-3-4-16-5-7-17(8-6-16)12-2-1-10(15)9-11(12)14/h1-2,9H,3-8,15H2
InChIKeyVZXCGXMHAGXHBK-UHFFFAOYSA-N
XLogP1.50
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 51.50
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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Related Compounds

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 80694905
1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine
CID 166999975
3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline
CID 59986953
3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
CID 142373155
[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methanol
CID 43133145
4-(4-benzylpiperidin-1-yl)-3-fluoroaniline
CID 43346322
CID 158409695
CID 158409695
4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-fluoroaniline
CID 54985871
4-(4-propylpiperazin-1-yl)-3-(trifluoromethyl)aniline
CID 60925353
2-[4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanol
CID 43592205
3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline
CID 118164758

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline?
The IUPAC name of 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline (CID 58377296) is 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline is Nc1ccc(N2CCN(CCF)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline?
The InChIKey is VZXCGXMHAGXHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3/c13-3-4-16-5-7-17(8-6-16)12-2-1-10(15)9-11(12)14/h1-2,9H,3-8,15H2.
What are the key properties of 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline?
3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline has a molecular weight of 241.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 58377296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).