N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide

C12H17ClFN3 — CID 54230886

IUPACN'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide
SMILESCC(C)CN(C)/C=N/Cc1nccc(Cl)c1F
InChIInChI=1S/C12H17ClFN3/c1-9(2)7-17(3)8-15-6-11-12(14)10(13)4-5-16-11/h4-5,8-9H,6-7H2,1-3H3/b15-8+
InChIKeyQJEKHWISDCTDRA-OVCLIPMQSA-N
MW257.74 g/mol
LogP2.99
Rot. Bonds5

About N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide

N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide (PubChem CID 54230886) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide.

Molecular Properties

Compound NameN'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide
PubChem CID54230886
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC NameN'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide
SMILESCC(C)CN(C)/C=N/Cc1nccc(Cl)c1F
InChIInChI=1S/C12H17ClFN3/c1-9(2)7-17(3)8-15-6-11-12(14)10(13)4-5-16-11/h4-5,8-9H,6-7H2,1-3H3/b15-8+
InChIKeyQJEKHWISDCTDRA-OVCLIPMQSA-N
XLogP2.99
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

(4-chloro-3-fluoro-2-pyridinyl)methanol
CID 19791242
2-(bromomethyl)-4-chloro-3-fluoropyridine;hydrobromide
CID 138040566
4-chloro-3-fluoro-2-methylpyridine
CID 18727750
2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine
CID 157058319
(4-chloro-3-fluoro-2-pyridinyl)methylcarbamic acid
CID 139560678
N-[(4-chloro-2-pyridinyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 79255061
N-methyl-N-(2-methylpropyl)pyrimidin-2-amine
CID 88975209
2-chloro-N,N-bis(2-methylpropyl)pyrimidin-4-amine
CID 62343656
2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal
CID 145289417
2-amino-3-fluoro-N-methyl-N-(2-methylpropyl)pyridine-4-carboxamide
CID 105384771
6-[[bis(2-methylpropyl)amino]methyl]-5-chloropyridin-2-amine
CID 62892716
2-[[methyl(2-methylpropyl)amino]methyl]pyridin-3-ol
CID 135308026

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide?
The IUPAC name of N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide (CID 54230886) is N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide.
What is the SMILES notation for N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide?
The canonical SMILES for N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide is CC(C)CN(C)/C=N/Cc1nccc(Cl)c1F.
What is the InChIKey of N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide?
The InChIKey is QJEKHWISDCTDRA-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-9(2)7-17(3)8-15-6-11-12(14)10(13)4-5-16-11/h4-5,8-9H,6-7H2,1-3H3/b15-8+.
What are the key properties of N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide?
N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide has a molecular weight of 257.74 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-N-methyl-N-(2-methylpropyl)methanimidamide is sourced from PubChem (CID 54230886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).