2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile

C13H10ClFN2O — CID 4724597

IUPAC2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
SMILESN#CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C13H10ClFN2O/c14-11-7-9(1-3-12(11)15)13-4-2-10(18-13)8-17-6-5-16/h1-4,7,17H,6,8H2
InChIKeyPSLDBJUWVUTALE-UHFFFAOYSA-N
MW264.69 g/mol
LogP3.35
Rot. Bonds4

About 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile

2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile (PubChem CID 4724597) has the molecular formula C13H10ClFN2O and a molecular weight of 264.69 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
PubChem CID4724597
Molecular FormulaC13H10ClFN2O
Molecular Weight264.69 g/mol
Exact Mass264.05
IUPAC Name2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
SMILESN#CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C13H10ClFN2O/c14-11-7-9(1-3-12(11)15)13-4-2-10(18-13)8-17-6-5-16/h1-4,7,17H,6,8H2
InChIKeyPSLDBJUWVUTALE-UHFFFAOYSA-N
XLogP3.35
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride
CID 17332098
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17333094
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 4724568
N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333119
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17333127
(2R)-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
CID 8637675
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]cyclopropanamine;hydrochloride
CID 17333117
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 4724559
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215877
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
CID 6498246
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-[(2S)-2-hydroxypropyl]azanium
CID 7425278
1-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-N-methylmethanamine
CID 4724470

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile?
The IUPAC name of 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile (CID 4724597) is 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile.
What is the SMILES notation for 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile?
The canonical SMILES for 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile is N#CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile?
The InChIKey is PSLDBJUWVUTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O/c14-11-7-9(1-3-12(11)15)13-4-2-10(18-13)8-17-6-5-16/h1-4,7,17H,6,8H2.
What are the key properties of 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile?
2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile has a molecular weight of 264.69 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile is sourced from PubChem (CID 4724597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).