N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide

C13H14BrF2N3 — CID 10087993

IUPACN-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide
SMILESCC/C(=N\C#N)N(C)C(C)c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H14BrF2N3/c1-4-13(18-7-17)19(3)8(2)9-5-12(16)10(14)6-11(9)15/h5-6,8H,4H2,1-3H3/b18-13+
InChIKeyIUGREVCKRMUGKU-QGOAFFKASA-N
MW330.18 g/mol
LogP4.01
Rot. Bonds3

About N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide

N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide (PubChem CID 10087993) has the molecular formula C13H14BrF2N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide.

Molecular Properties

Compound NameN-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide
PubChem CID10087993
Molecular FormulaC13H14BrF2N3
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC NameN-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide
SMILESCC/C(=N\C#N)N(C)C(C)c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H14BrF2N3/c1-4-13(18-7-17)19(3)8(2)9-5-12(16)10(14)6-11(9)15/h5-6,8H,4H2,1-3H3/b18-13+
InChIKeyIUGREVCKRMUGKU-QGOAFFKASA-N
XLogP4.01
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 54137839
CID 54137839
CID 58601445
CID 58601445
CID 58601454
CID 58601454
CID 58601458
CID 58601458
CID 66765594
CID 66765594
CID 87662474
CID 87662474
CID 117684263
CID 117684263
CID 142827743
CID 142827743
CID 142827744
CID 142827744
CID 155325608
CID 155325608
CID 43438714
CID 43438714
CID 54993081
CID 54993081

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide?
The IUPAC name of N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide (CID 10087993) is N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide.
What is the SMILES notation for N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide?
The canonical SMILES for N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide is CC/C(=N\C#N)N(C)C(C)c1cc(F)c(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide?
The InChIKey is IUGREVCKRMUGKU-QGOAFFKASA-N. The full InChI is InChI=1S/C13H14BrF2N3/c1-4-13(18-7-17)19(3)8(2)9-5-12(16)10(14)6-11(9)15/h5-6,8H,4H2,1-3H3/b18-13+.
What are the key properties of N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide?
N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide has a molecular weight of 330.18 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide is sourced from PubChem (CID 10087993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).