3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide

C18H17ClFN3 — CID 140882461

IUPAC3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide
SMILESCC(C)(C)c1cccc(-c2cc(/C(N)=N/C#N)ccc2Cl)c1F
InChIInChI=1S/C18H17ClFN3/c1-18(2,3)14-6-4-5-12(16(14)20)13-9-11(7-8-15(13)19)17(22)23-10-21/h4-9H,1-3H3,(H2,22,23)
InChIKeyNPWNOTWZUCLBSG-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.63
Rot. Bonds2

About 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide

3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide (PubChem CID 140882461) has the molecular formula C18H17ClFN3 and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide.

Molecular Properties

Compound Name3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide
PubChem CID140882461
Molecular FormulaC18H17ClFN3
Molecular Weight329.81 g/mol
Exact Mass329.11
IUPAC Name3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide
SMILESCC(C)(C)c1cccc(-c2cc(/C(N)=N/C#N)ccc2Cl)c1F
InChIInChI=1S/C18H17ClFN3/c1-18(2,3)14-6-4-5-12(16(14)20)13-9-11(7-8-15(13)19)17(22)23-10-21/h4-9H,1-3H3,(H2,22,23)
InChIKeyNPWNOTWZUCLBSG-UHFFFAOYSA-N
XLogP4.63
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

N'-[(Z)-2-amino-2-(2-chlorophenyl)-1-cyclopropylethenyl]-1-(4-chlorophenyl)-3-fluorocyclobutane-1-carboximidamide
CID 24784645
5-Chloro-7-fluoro-3-methyl-3-(3-methylphenyl)isoindol-1-amine
CID 90690146
4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide
CID 123759098
4-chloro-3-(fluoromethyl)-N'-[(4-methylphenyl)methyl]benzenecarboximidamide
CID 144678364
N'-[(2S)-2-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-1-(1-methylcyclobutyl)propan-2-yl]ethanimidamide
CID 145642843
2-chloro-N'-[N'-(4-ethyl-7-fluoro-2-methyl-3,4-dihydronaphthalen-1-yl)carbamimidoyl]benzenecarboximidamide
CID 152981948
2-chloro-4-[(3-fluorophenyl)methyl]-N',5-dimethylbenzenecarboximidamide
CID 153326155
5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine
CID 163435201
5-[(2-chloro-6-fluorophenyl)methyl]-3H-isoindol-1-amine
CID 163549400
5-[(4-chloro-2-fluorophenyl)methyl]-3H-isoindol-1-amine
CID 163934156
2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine
CID 166797833
4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide
CID 170449775

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide?
The IUPAC name of 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide (CID 140882461) is 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide.
What is the SMILES notation for 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide?
The canonical SMILES for 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide is CC(C)(C)c1cccc(-c2cc(/C(N)=N/C#N)ccc2Cl)c1F.
What is the InChIKey of 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide?
The InChIKey is NPWNOTWZUCLBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3/c1-18(2,3)14-6-4-5-12(16(14)20)13-9-11(7-8-15(13)19)17(22)23-10-21/h4-9H,1-3H3,(H2,22,23).
What are the key properties of 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide?
3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide has a molecular weight of 329.81 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide is sourced from PubChem (CID 140882461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).