4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile

C10H6ClFN2 — CID 170474867

IUPAC4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccc(N)c(F)c1Cl
InChIInChI=1S/C10H6ClFN2/c11-9-7(3-1-2-6-13)4-5-8(14)10(9)12/h4-5H,2,14H2
InChIKeyLQYVENQONCXUFV-UHFFFAOYSA-N
MW208.62 g/mol
LogP2.33
Rot. Bonds

About 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile

4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile (PubChem CID 170474867) has the molecular formula C10H6ClFN2 and a molecular weight of 208.62 g/mol. Its IUPAC name is 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile
PubChem CID170474867
Molecular FormulaC10H6ClFN2
Molecular Weight208.62 g/mol
Exact Mass208.02
IUPAC Name4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccc(N)c(F)c1Cl
InChIInChI=1S/C10H6ClFN2/c11-9-7(3-1-2-6-13)4-5-8(14)10(9)12/h4-5H,2,14H2
InChIKeyLQYVENQONCXUFV-UHFFFAOYSA-N
XLogP2.33
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.62
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-chlorophenyl)but-3-ynenitrile
CID 170474486
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile
CID 170475879
4-(2-amino-4-methylphenyl)but-3-ynenitrile
CID 170474526
4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile
CID 170475304
4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile
CID 170474857
4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile
CID 170474860
3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid
CID 170475243
(4-amino-2-chloro-3-fluorophenyl) thiocyanate
CID 23439379
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
CID 170475473
4-(2-fluoro-5-nitrophenyl)but-3-ynenitrile
CID 170475221
3-chloro-2-fluoro-4-iodoaniline
CID 129201790

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile?
The IUPAC name of 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile (CID 170474867) is 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile is N#CCC#Cc1ccc(N)c(F)c1Cl.
What is the InChIKey of 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile?
The InChIKey is LQYVENQONCXUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2/c11-9-7(3-1-2-6-13)4-5-8(14)10(9)12/h4-5H,2,14H2.
What are the key properties of 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile?
4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile has a molecular weight of 208.62 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile is sourced from PubChem (CID 170474867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).