(1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine

C12H22FN3 — CID 163571398

IUPAC(1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine
SMILESCCC(C)C(N)/C(F)=C1\CCNC1/C=N/C
InChIInChI=1S/C12H22FN3/c1-4-8(2)12(14)11(13)9-5-6-16-10(9)7-15-3/h7-8,10,12,16H,4-6,14H2,1-3H3/b11-9-,15-7+
InChIKeyFZQGBOIISGJAAU-WRMISIHPSA-N
MW227.33 g/mol
LogP1.65
Rot. Bonds4

About (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine

(1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine (PubChem CID 163571398) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine.

Molecular Properties

Compound Name(1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine
PubChem CID163571398
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name(1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine
SMILESCCC(C)C(N)/C(F)=C1\CCNC1/C=N/C
InChIInChI=1S/C12H22FN3/c1-4-8(2)12(14)11(13)9-5-6-16-10(9)7-15-3/h7-8,10,12,16H,4-6,14H2,1-3H3/b11-9-,15-7+
InChIKeyFZQGBOIISGJAAU-WRMISIHPSA-N
XLogP1.65
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine?
The IUPAC name of (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine (CID 163571398) is (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine.
What is the SMILES notation for (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine?
The canonical SMILES for (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine is CCC(C)C(N)/C(F)=C1\CCNC1/C=N/C.
What is the InChIKey of (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine?
The InChIKey is FZQGBOIISGJAAU-WRMISIHPSA-N. The full InChI is InChI=1S/C12H22FN3/c1-4-8(2)12(14)11(13)9-5-6-16-10(9)7-15-3/h7-8,10,12,16H,4-6,14H2,1-3H3/b11-9-,15-7+.
What are the key properties of (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine?
(1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine has a molecular weight of 227.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-fluoro-3-methyl-1-[2-(methyliminomethyl)pyrrolidin-3-ylidene]pentan-2-amine is sourced from PubChem (CID 163571398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).