4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide

C22H25ClF3N3 — CID 170449775

IUPAC4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide
SMILESC/N=C(/N=C(\N)c1cc(C[C@@H](C)CF)c(-c2c(F)cccc2Cl)cc1F)C(C)C
InChIInChI=1S/C22H25ClF3N3/c1-12(2)22(28-4)29-21(27)16-9-14(8-13(3)11-24)15(10-19(16)26)20-17(23)6-5-7-18(20)25/h5-7,9-10,12-13H,8,11H2,1-4H3,(H2,27,28,29)/t13-/m1/s1
InChIKeyPWMLTDOUAXKYKN-CYBMUJFWSA-N
MW423.91 g/mol
LogP5.82
Rot. Bonds6

About 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide

4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide (PubChem CID 170449775) has the molecular formula C22H25ClF3N3 and a molecular weight of 423.91 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide
PubChem CID170449775
Molecular FormulaC22H25ClF3N3
Molecular Weight423.91 g/mol
Exact Mass423.17
IUPAC Name4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide
SMILESC/N=C(/N=C(\N)c1cc(C[C@@H](C)CF)c(-c2c(F)cccc2Cl)cc1F)C(C)C
InChIInChI=1S/C22H25ClF3N3/c1-12(2)22(28-4)29-21(27)16-9-14(8-13(3)11-24)15(10-19(16)26)20-17(23)6-5-7-18(20)25/h5-7,9-10,12-13H,8,11H2,1-4H3,(H2,27,28,29)/t13-/m1/s1
InChIKeyPWMLTDOUAXKYKN-CYBMUJFWSA-N
XLogP5.82
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.91
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N'-[(2-chlorophenyl)methyl]naphthalene-2-carboximidamide
CID 20706437
N-(2-Chloro-benzyl)-4-trifluoromethyl-benzamidine
CID 44374660
N'-[2-(2-chlorophenyl)ethyl]naphthalene-2-carboximidamide;hydrochloride
CID 44531350
3-(1-Aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylbenzenecarboximidamide
CID 88585274
N'-[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]-2-methyl-4-phenylbut-3-ynimidamide
CID 91425789
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dimethylbenzenecarboximidamide
CID 123146985
2-fluoro-N'-[[4-(2-fluoropropan-2-yl)phenyl]methyl]-3-methylbenzenecarboximidamide
CID 123262080
N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide
CID 123346175
N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide
CID 123707332
4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide
CID 123759098
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,5-dimethylbenzenecarboximidamide
CID 123871489
N'-[(Z)-[amino-(2-chloro-6-fluorophenyl)methylidene]amino]-2-fluoro-6-methylbenzenecarboximidamide
CID 129205263

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide (CID 170449775) is 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide is C/N=C(/N=C(\N)c1cc(C[C@@H](C)CF)c(-c2c(F)cccc2Cl)cc1F)C(C)C.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide?
The InChIKey is PWMLTDOUAXKYKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25ClF3N3/c1-12(2)22(28-4)29-21(27)16-9-14(8-13(3)11-24)15(10-19(16)26)20-17(23)6-5-7-18(20)25/h5-7,9-10,12-13H,8,11H2,1-4H3,(H2,27,28,29)/t13-/m1/s1.
What are the key properties of 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide?
4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide has a molecular weight of 423.91 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide is sourced from PubChem (CID 170449775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).