4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline

C16H17FIN3 — CID 66094574

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline
SMILESNc1ccc(N2CCN(c3ccccc3F)CC2)c(I)c1
InChIInChI=1S/C16H17FIN3/c17-13-3-1-2-4-15(13)20-7-9-21(10-8-20)16-6-5-12(19)11-14(16)18/h1-6,11H,7-10,19H2
InChIKeyDRNDPBFPMKWAMI-UHFFFAOYSA-N
MW397.24 g/mol
LogP3.34
Rot. Bonds2

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline

4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline (PubChem CID 66094574) has the molecular formula C16H17FIN3 and a molecular weight of 397.24 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline
PubChem CID66094574
Molecular FormulaC16H17FIN3
Molecular Weight397.24 g/mol
Exact Mass397.05
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline
SMILESNc1ccc(N2CCN(c3ccccc3F)CC2)c(I)c1
InChIInChI=1S/C16H17FIN3/c17-13-3-1-2-4-15(13)20-7-9-21(10-8-20)16-6-5-12(19)11-14(16)18/h1-6,11H,7-10,19H2
InChIKeyDRNDPBFPMKWAMI-UHFFFAOYSA-N
XLogP3.34
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline
CID 66092951
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
CID 66093315
6-[4-(2-fluorophenyl)piperazin-1-yl]pyridin-3-amine
CID 9161640
3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline
CID 66095825
3-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]benzamide
CID 100633877
4-(4-tert-butylpiperidin-1-yl)-3-iodoaniline
CID 66095409
3-(azetidin-1-yl)-4-fluoroaniline
CID 131275166
6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 78929785
4,6-bis[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19153662
1-(3-aminophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 82071237
4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
CID 80775135
1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol
CID 107403607

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline (CID 66094574) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline is Nc1ccc(N2CCN(c3ccccc3F)CC2)c(I)c1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline?
The InChIKey is DRNDPBFPMKWAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FIN3/c17-13-3-1-2-4-15(13)20-7-9-21(10-8-20)16-6-5-12(19)11-14(16)18/h1-6,11H,7-10,19H2.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline?
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline has a molecular weight of 397.24 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-iodoaniline is sourced from PubChem (CID 66094574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).