N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide

C12H14ClFN4 — CID 59202006

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide
SMILESC/C(=N\C#N)N(CCCF)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H14ClFN4/c1-10(17-9-15)18(6-2-5-14)8-11-3-4-12(13)16-7-11/h3-4,7H,2,5-6,8H2,1H3/b17-10+
InChIKeyGWNXIDZAVAAXIO-LICLKQGHSA-N
MW268.72 g/mol
LogP2.80
Rot. Bonds5

About N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide (PubChem CID 59202006) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide
PubChem CID59202006
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide
SMILESC/C(=N\C#N)N(CCCF)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H14ClFN4/c1-10(17-9-15)18(6-2-5-14)8-11-3-4-12(13)16-7-11/h3-4,7H,2,5-6,8H2,1H3/b17-10+
InChIKeyGWNXIDZAVAAXIO-LICLKQGHSA-N
XLogP2.80
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
CID 172777210
N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide
CID 134243455
N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
CID 54215814
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane
CID 88537324
N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide
CID 59202008
N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
CID 24760043

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide (CID 59202006) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide is C/C(=N\C#N)N(CCCF)Cc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide?
The InChIKey is GWNXIDZAVAAXIO-LICLKQGHSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-10(17-9-15)18(6-2-5-14)8-11-3-4-12(13)16-7-11/h3-4,7H,2,5-6,8H2,1H3/b17-10+.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide?
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide has a molecular weight of 268.72 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide is sourced from PubChem (CID 59202006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).