3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile

C13H16F2N2 — CID 113328347

IUPAC3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(C(F)F)cc1
InChIInChI=1S/C13H16F2N2/c1-2-12(7-8-16)17-9-10-3-5-11(6-4-10)13(14)15/h3-6,12-13,17H,2,7,9H2,1H3
InChIKeyPAULVMZAZTYLGN-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.41
Rot. Bonds6

About 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile

3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile (PubChem CID 113328347) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile
PubChem CID113328347
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(C(F)F)cc1
InChIInChI=1S/C13H16F2N2/c1-2-12(7-8-16)17-9-10-3-5-11(6-4-10)13(14)15/h3-6,12-13,17H,2,7,9H2,1H3
InChIKeyPAULVMZAZTYLGN-UHFFFAOYSA-N
XLogP3.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Fenproporex
CID 61810
Isopropylbenzylamine
CID 66024
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
Amphetaminil
CID 28615
1-[4-(Trifluoromethyl)benzyl]piperazine
CID 2782803
Benzenemethanamine, N-methyl-4-(trifluoromethyl)-
CID 485420
N-Butylbenzylamine
CID 75467
N-Butyl-alpha-methylbenzenemethanamine
CID 21518
Ethyl[(3-fluorophenyl)methyl]amine
CID 457578
Benzenemethanamine, 3-fluoro-N-(1-methylethyl)-
CID 457579
4-(4-Fluorobenzylamino)-1-methylpiperidine
CID 2846645
Benzonitrile, 3-((propylamino)methyl)-
CID 457597

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile?
The IUPAC name of 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile (CID 113328347) is 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile.
What is the SMILES notation for 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile?
The canonical SMILES for 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile is CCC(CC#N)NCc1ccc(C(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile?
The InChIKey is PAULVMZAZTYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2/c1-2-12(7-8-16)17-9-10-3-5-11(6-4-10)13(14)15/h3-6,12-13,17H,2,7,9H2,1H3.
What are the key properties of 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile?
3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile has a molecular weight of 238.28 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile is sourced from PubChem (CID 113328347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).