(2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide

C18H14ClFN4 — CID 6933463

IUPAC(2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide
SMILESN#C/C(=N\Cc1c(F)cccc1Cl)[C@H](C#N)NCc1ccccc1
InChIInChI=1S/C18H14ClFN4/c19-15-7-4-8-16(20)14(15)12-24-18(10-22)17(9-21)23-11-13-5-2-1-3-6-13/h1-8,17,23H,11-12H2/b24-18+/t17-/m0/s1
InChIKeyJCPHMBOHPWVIDR-QYODFIHFSA-N
MW340.79 g/mol
LogP3.63
Rot. Bonds6

About (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide

(2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide (PubChem CID 6933463) has the molecular formula C18H14ClFN4 and a molecular weight of 340.79 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide
PubChem CID6933463
Molecular FormulaC18H14ClFN4
Molecular Weight340.79 g/mol
Exact Mass340.09
IUPAC Name(2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide
SMILESN#C/C(=N\Cc1c(F)cccc1Cl)[C@H](C#N)NCc1ccccc1
InChIInChI=1S/C18H14ClFN4/c19-15-7-4-8-16(20)14(15)12-24-18(10-22)17(9-21)23-11-13-5-2-1-3-6-13/h1-8,17,23H,11-12H2/b24-18+/t17-/m0/s1
InChIKeyJCPHMBOHPWVIDR-QYODFIHFSA-N
XLogP3.63
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776074
2-(benzylamino)-2-(2-chloro-6-fluorophenyl)acetic acid
CID 60991180
(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
CID 6213807
2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol
CID 130205125
4-(2-chloro-6-fluorophenyl)-3-hydroxybutanenitrile
CID 82078369
3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
CID 28728531
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]propan-1-ol
CID 93082589
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39443756
2-benzyl-3-(2-chloro-6-fluorophenyl)-N-methylpropan-1-amine
CID 62529664
2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid
CID 82364517
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580270

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide?
The IUPAC name of (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide (CID 6933463) is (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide.
What is the SMILES notation for (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide?
The canonical SMILES for (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide is N#C/C(=N\Cc1c(F)cccc1Cl)[C@H](C#N)NCc1ccccc1.
What is the InChIKey of (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide?
The InChIKey is JCPHMBOHPWVIDR-QYODFIHFSA-N. The full InChI is InChI=1S/C18H14ClFN4/c19-15-7-4-8-16(20)14(15)12-24-18(10-22)17(9-21)23-11-13-5-2-1-3-6-13/h1-8,17,23H,11-12H2/b24-18+/t17-/m0/s1.
What are the key properties of (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide?
(2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide has a molecular weight of 340.79 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide is sourced from PubChem (CID 6933463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).