N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide

C15H15ClF3N5 — CID 137427028

IUPACN,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(Cl)cc1F)C(F)(F)c1ccccn1
InChIInChI=1S/C15H15ClF3N5/c16-10-4-5-11(13(17)7-10)12(8-24(21)9-23-20)15(18,19)14-3-1-2-6-22-14/h1-7,9,12H,8,20-21H2/b23-9-
InChIKeyLPDKCDKQRWRVBH-AQHIEDMUSA-N
MW357.77 g/mol
LogP2.83
Rot. Bonds6

About N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide

N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide (PubChem CID 137427028) has the molecular formula C15H15ClF3N5 and a molecular weight of 357.77 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide
PubChem CID137427028
Molecular FormulaC15H15ClF3N5
Molecular Weight357.77 g/mol
Exact Mass357.10
IUPAC NameN,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(Cl)cc1F)C(F)(F)c1ccccn1
InChIInChI=1S/C15H15ClF3N5/c16-10-4-5-11(13(17)7-10)12(8-24(21)9-23-20)15(18,19)14-3-1-2-6-22-14/h1-7,9,12H,8,20-21H2/b23-9-
InChIKeyLPDKCDKQRWRVBH-AQHIEDMUSA-N
XLogP2.83
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide
CID 135293356
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide
CID 144927630
N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 134288883
5-[2-(2,4-difluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]-1,3-thiazole
CID 137427020
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 114842894
1-(4-chloro-2-fluorophenyl)-2,2-difluoro-2-pyridin-2-ylethanone
CID 71143728
(1R)-1-(4-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 103694258
2-(1,1-difluoro-2-methylpropyl)pyridine
CID 116841481
N-amino-N-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-N'-ethenylmethanimidamide
CID 88594713
1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 105022655
fluoro(pyridin-2-yl)methanediamine
CID 67406744
2-(1,1-difluoropropyl)pyridine
CID 59088790

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide (CID 137427028) is N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide is N/N=C\N(N)CC(c1ccc(Cl)cc1F)C(F)(F)c1ccccn1.
What is the InChIKey of N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide?
The InChIKey is LPDKCDKQRWRVBH-AQHIEDMUSA-N. The full InChI is InChI=1S/C15H15ClF3N5/c16-10-4-5-11(13(17)7-10)12(8-24(21)9-23-20)15(18,19)14-3-1-2-6-22-14/h1-7,9,12H,8,20-21H2/b23-9-.
What are the key properties of N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide?
N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide has a molecular weight of 357.77 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-pyridin-2-ylpropyl]methanimidamide is sourced from PubChem (CID 137427028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).