1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine

C16H10ClF2N — CID 132933309

IUPAC1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine
SMILESFC(F)(Cl)/C(C#Cc1ccccc1)=N/c1ccccc1
InChIInChI=1S/C16H10ClF2N/c17-16(18,19)15(20-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H/b20-15+
InChIKeyBFZKOPIWEUMFSA-HMMYKYKNSA-N
MW289.71 g/mol
LogP4.64
Rot. Bonds2

About 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine

1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine (PubChem CID 132933309) has the molecular formula C16H10ClF2N and a molecular weight of 289.71 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine
PubChem CID132933309
Molecular FormulaC16H10ClF2N
Molecular Weight289.71 g/mol
Exact Mass289.05
IUPAC Name1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine
SMILESFC(F)(Cl)/C(C#Cc1ccccc1)=N/c1ccccc1
InChIInChI=1S/C16H10ClF2N/c17-16(18,19)15(20-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H/b20-15+
InChIKeyBFZKOPIWEUMFSA-HMMYKYKNSA-N
XLogP4.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
CID 24978072
N,N',3-triphenylprop-2-ynimidamide
CID 139160871
2,2-dichloro-N,N'-diphenylpropanediimidoyl dichloride
CID 3302476
methyl 2,2,2-trifluoro-N-phenylethanimidate
CID 58153195
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128
1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine
CID 102428527
(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide
CID 90183192
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
CID 72543052
S-(2-phenylethynyl) 3-phenylprop-2-ynethioate
CID 102375155
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine?
The IUPAC name of 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine (CID 132933309) is 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine.
What is the SMILES notation for 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine?
The canonical SMILES for 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine is FC(F)(Cl)/C(C#Cc1ccccc1)=N/c1ccccc1.
What is the InChIKey of 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine?
The InChIKey is BFZKOPIWEUMFSA-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H10ClF2N/c17-16(18,19)15(20-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H/b20-15+.
What are the key properties of 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine?
1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine has a molecular weight of 289.71 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-N,4-diphenylbut-3-yn-2-imine is sourced from PubChem (CID 132933309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).