2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile

C12H14FN3 — CID 117004659

IUPAC2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile
SMILESN#CCNC1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C12H14FN3/c13-10-1-3-12(4-2-10)16-8-5-11(9-16)15-7-6-14/h1-4,11,15H,5,7-9H2
InChIKeySWADFXACZQYBAT-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.52
Rot. Bonds3

About 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile

2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile (PubChem CID 117004659) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile
PubChem CID117004659
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile
SMILESN#CCNC1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C12H14FN3/c13-10-1-3-12(4-2-10)16-8-5-11(9-16)15-7-6-14/h1-4,11,15H,5,7-9H2
InChIKeySWADFXACZQYBAT-UHFFFAOYSA-N
XLogP1.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004666
2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
CID 117004802
1-(4-fluorophenyl)-N-(4-methoxycyclohexyl)pyrrolidin-3-amine
CID 165427714
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004643
2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004784
1-ethyl-N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-amine
CID 125447400
2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004681
N-propyl-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-3-amine
CID 63180231
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluorophenyl)pyrrolidin-3-amine
CID 131910268
4-amino-2-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-1H-pyrimidin-6-one
CID 137021898
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-methylbutan-1-amine
CID 83467641
(3R)-N-methyl-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285994

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile (CID 117004659) is 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile is N#CCNC1CCN(c2ccc(F)cc2)C1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is SWADFXACZQYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c13-10-1-3-12(4-2-10)16-8-5-11(9-16)15-7-6-14/h1-4,11,15H,5,7-9H2.
What are the key properties of 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile?
2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 219.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 117004659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).