1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile

C13H13BrF2N2 — CID 114165758

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile
SMILESN#CC1CCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H13BrF2N2/c14-11-4-5-12(15)10(13(11)16)8-18-6-2-1-3-9(18)7-17/h4-5,9H,1-3,6,8H2
InChIKeyUKCVERAZOGKSGR-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.61
Rot. Bonds2

About 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile

1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile (PubChem CID 114165758) has the molecular formula C13H13BrF2N2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile
PubChem CID114165758
Molecular FormulaC13H13BrF2N2
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile
SMILESN#CC1CCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H13BrF2N2/c14-11-4-5-12(15)10(13(11)16)8-18-6-2-1-3-9(18)7-17/h4-5,9H,1-3,6,8H2
InChIKeyUKCVERAZOGKSGR-UHFFFAOYSA-N
XLogP3.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 106269231
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine
CID 114166788
methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 106270339
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842678
4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile
CID 106264004
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile
CID 106264001
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one
CID 106269349
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile (CID 114165758) is 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile is N#CC1CCCCN1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile?
The InChIKey is UKCVERAZOGKSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2/c14-11-4-5-12(15)10(13(11)16)8-18-6-2-1-3-9(18)7-17/h4-5,9H,1-3,6,8H2.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile?
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile has a molecular weight of 315.16 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile is sourced from PubChem (CID 114165758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).