[3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine

C12H16FN3 — CID 58852061

IUPAC[3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)N1CCNC(CF)C1
InChIInChI=1S/C12H16FN3/c13-8-11-9-16(7-6-15-11)12(14)10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b14-12+
InChIKeyIHUHJWSFNSMSRA-WYMLVPIESA-N
MW221.28 g/mol
LogP1.26
Rot. Bonds2

About [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine

[3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine (PubChem CID 58852061) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine.

Molecular Properties

Compound Name[3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine
PubChem CID58852061
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name[3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)N1CCNC(CF)C1
InChIInChI=1S/C12H16FN3/c13-8-11-9-16(7-6-15-11)12(14)10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b14-12+
InChIKeyIHUHJWSFNSMSRA-WYMLVPIESA-N
XLogP1.26
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Phenylimidazoline
CID 13639
2-Phenyl-1,4,5,6-tetrahydropyrimidine
CID 408156
1H-Imidazole, 4,5-dihydro-5-methyl-2-phenyl-
CID 70319
1-Phenyl-1-(piperidin-1-yl)methanimine--hydrogen chloride (1/1)
CID 361542
1-Benzyl-2-methylpiperazine
CID 10442525
2-[4-(Trifluoromethyl)phenyl]-1-imidazoline
CID 11241345
5-Methyl-2-(m-tolyl)-4,5-dihydro-1H-imidazole
CID 19763483
2-(3-fluorophenyl)-4,5-dihydro-1H-Imidazole
CID 21819953
5-methyl-2-(4-methylphenyl)-4,5-dihydro-1H-imidazole
CID 44269044
2-(3-fluoro-4-methylphenyl)-4,5-dihydro-1H-imidazole
CID 44269128
1-Benzyl-3-methylpiperazine
CID 2727520
N-benzylpiperidin-3-amine
CID 21942046

Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine?
The IUPAC name of [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine (CID 58852061) is [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine.
What is the SMILES notation for [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine?
The canonical SMILES for [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine is [H]/N=C(\c1ccccc1)N1CCNC(CF)C1.
What is the InChIKey of [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine?
The InChIKey is IHUHJWSFNSMSRA-WYMLVPIESA-N. The full InChI is InChI=1S/C12H16FN3/c13-8-11-9-16(7-6-15-11)12(14)10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b14-12+.
What are the key properties of [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine?
[3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine has a molecular weight of 221.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)piperazin-1-yl]-phenylmethanimine is sourced from PubChem (CID 58852061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).