fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane

C21H27FIN3 — CID 91259425

IUPACfluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane
SMILESCCC/N=C/c1ccncc1C(CCI)c1ccccc1.CF.[C-]#[N+]C
InChIInChI=1S/C18H21IN2.C2H3N.CH3F/c1-2-11-20-13-16-9-12-21-14-18(16)17(8-10-19)15-6-4-3-5-7-15;1-3-2;1-2/h3-7,9,12-14,17H,2,8,10-11H2,1H3;1H3;1H3/b20-13+;;
InChIKeyJAUQGSKVOVQSAO-KMLWPLPUSA-N
MW467.37 g/mol
LogP5.99
Rot. Bonds7

About fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane

fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane (PubChem CID 91259425) has the molecular formula C21H27FIN3 and a molecular weight of 467.37 g/mol. Its IUPAC name is fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane.

Molecular Properties

Compound Namefluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane
PubChem CID91259425
Molecular FormulaC21H27FIN3
Molecular Weight467.37 g/mol
Exact Mass467.12
IUPAC Namefluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane
SMILESCCC/N=C/c1ccncc1C(CCI)c1ccccc1.CF.[C-]#[N+]C
InChIInChI=1S/C18H21IN2.C2H3N.CH3F/c1-2-11-20-13-16-9-12-21-14-18(16)17(8-10-19)15-6-4-3-5-7-15;1-3-2;1-2/h3-7,9,12-14,17H,2,8,10-11H2,1H3;1H3;1H3/b20-13+;;
InChIKeyJAUQGSKVOVQSAO-KMLWPLPUSA-N
XLogP5.99
TPSA29.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3-iodo-1-phenylpropyl)-4-methylpyridine
CID 20595484
oxovanadium;bis(2-(propyliminomethyl)phenol)
CID 5242411
2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine
CID 134895284
[(E)-(3-propan-2-yl-4-pyridinyl)methylideneamino] hypoiodite
CID 154930420
N-[phenyl-[4-(trifluoromethyl)-3-pyridinyl]methyl]propan-1-amine
CID 102708017
1-isocyanopentylbenzene
CID 172755000
2-methyl-1-pyridin-3-ylpentan-1-amine
CID 115799302
3-(1-fluoroheptan-2-yl)pyridine
CID 150907283
3-ethyl-4-(5-methyl-1-phenylhexan-3-yl)pyridine
CID 19783340
1-(2-bromophenyl)-N-butylmethanimine
CID 67388948
1-(2-propoxyphenyl)-N-[2-[(2-propoxyphenyl)methylideneamino]ethyl]methanimine
CID 67897520
3-dodecan-5-yl-4-fluoropyridine
CID 130271983

Frequently Asked Questions

What is the IUPAC name of fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane?
The IUPAC name of fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane (CID 91259425) is fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane.
What is the SMILES notation for fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane?
The canonical SMILES for fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane is CCC/N=C/c1ccncc1C(CCI)c1ccccc1.CF.[C-]#[N+]C.
What is the InChIKey of fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane?
The InChIKey is JAUQGSKVOVQSAO-KMLWPLPUSA-N. The full InChI is InChI=1S/C18H21IN2.C2H3N.CH3F/c1-2-11-20-13-16-9-12-21-14-18(16)17(8-10-19)15-6-4-3-5-7-15;1-3-2;1-2/h3-7,9,12-14,17H,2,8,10-11H2,1H3;1H3;1H3/b20-13+;;.
What are the key properties of fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane?
fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane has a molecular weight of 467.37 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;1-[3-(3-iodo-1-phenylpropyl)-4-pyridinyl]-N-propylmethanimine;isocyanomethane is sourced from PubChem (CID 91259425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).