N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide

C14H18F2N2 — CID 142815030

IUPACN'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide
SMILESC=C(N/C(=N\CCCC)c1ccccc1)C(F)F
InChIInChI=1S/C14H18F2N2/c1-3-4-10-17-14(18-11(2)13(15)16)12-8-6-5-7-9-12/h5-9,13H,2-4,10H2,1H3,(H,17,18)
InChIKeyJATRFLILTXGSND-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.60
Rot. Bonds6

About N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide

N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide (PubChem CID 142815030) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide
PubChem CID142815030
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC NameN'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide
SMILESC=C(N/C(=N\CCCC)c1ccccc1)C(F)F
InChIInChI=1S/C14H18F2N2/c1-3-4-10-17-14(18-11(2)13(15)16)12-8-6-5-7-9-12/h5-9,13H,2-4,10H2,1H3,(H,17,18)
InChIKeyJATRFLILTXGSND-UHFFFAOYSA-N
XLogP3.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide?
The IUPAC name of N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide (CID 142815030) is N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide.
What is the SMILES notation for N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide?
The canonical SMILES for N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide is C=C(N/C(=N\CCCC)c1ccccc1)C(F)F.
What is the InChIKey of N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide?
The InChIKey is JATRFLILTXGSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2/c1-3-4-10-17-14(18-11(2)13(15)16)12-8-6-5-7-9-12/h5-9,13H,2-4,10H2,1H3,(H,17,18).
What are the key properties of N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide?
N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide has a molecular weight of 252.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-(3,3-difluoroprop-1-en-2-yl)benzenecarboximidamide is sourced from PubChem (CID 142815030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).