2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile

C14H15BrF2N2 — CID 106264001

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile
SMILESN#CCN(Cc1c(F)ccc(Br)c1F)C1CCCC1
InChIInChI=1S/C14H15BrF2N2/c15-12-5-6-13(16)11(14(12)17)9-19(8-7-18)10-3-1-2-4-10/h5-6,10H,1-4,8-9H2
InChIKeyYLEQCOHEXOAXIX-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.00
Rot. Bonds4

About 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile

2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile (PubChem CID 106264001) has the molecular formula C14H15BrF2N2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile
PubChem CID106264001
Molecular FormulaC14H15BrF2N2
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile
SMILESN#CCN(Cc1c(F)ccc(Br)c1F)C1CCCC1
InChIInChI=1S/C14H15BrF2N2/c15-12-5-6-13(16)11(14(12)17)9-19(8-7-18)10-3-1-2-4-10/h5-6,10H,1-4,8-9H2
InChIKeyYLEQCOHEXOAXIX-UHFFFAOYSA-N
XLogP4.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol
CID 114166335
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
CID 106272497
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylcyclopropanamine
CID 106268507
2-[cyclopentyl-[(2-fluorophenyl)methyl]amino]acetonitrile
CID 62048932
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106264936
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 106268675
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 120835456
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 114165846
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 106264854
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile
CID 114165758
3-bromo-N-(cyanomethyl)-N-cyclopentyl-4-fluorobenzamide
CID 103707598
1-bromo-3-(cyclobutyloxymethyl)-2,4-difluorobenzene
CID 106269971

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile (CID 106264001) is 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile is N#CCN(Cc1c(F)ccc(Br)c1F)C1CCCC1.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile?
The InChIKey is YLEQCOHEXOAXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2/c15-12-5-6-13(16)11(14(12)17)9-19(8-7-18)10-3-1-2-4-10/h5-6,10H,1-4,8-9H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile?
2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile has a molecular weight of 329.19 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile is sourced from PubChem (CID 106264001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).