4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile

C12H11BrF2N2O — CID 106264004

IUPAC4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2c(F)ccc(Br)c2F)CCO1
InChIInChI=1S/C12H11BrF2N2O/c13-10-1-2-11(14)9(12(10)15)7-17-3-4-18-8(5-16)6-17/h1-2,8H,3-4,6-7H2
InChIKeyPDLKAXMFTZORTF-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.45
Rot. Bonds2

About 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile

4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile (PubChem CID 106264004) has the molecular formula C12H11BrF2N2O and a molecular weight of 317.13 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile
PubChem CID106264004
Molecular FormulaC12H11BrF2N2O
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2c(F)ccc(Br)c2F)CCO1
InChIInChI=1S/C12H11BrF2N2O/c13-10-1-2-11(14)9(12(10)15)7-17-3-4-18-8(5-16)6-17/h1-2,8H,3-4,6-7H2
InChIKeyPDLKAXMFTZORTF-UHFFFAOYSA-N
XLogP2.45
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate
CID 106270408
4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile
CID 113335147
1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
4-[(2-fluoro-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 102876748
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106269097
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
CID 78946009
4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile
CID 79665254
[4-[(2,6-difluoro-3-iodophenyl)methyl]morpholin-2-yl]methanamine;hydrochloride
CID 120844446
4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 78946188
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile
CID 114165758

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile (CID 106264004) is 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile is N#CC1CN(Cc2c(F)ccc(Br)c2F)CCO1.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile?
The InChIKey is PDLKAXMFTZORTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O/c13-10-1-2-11(14)9(12(10)15)7-17-3-4-18-8(5-16)6-17/h1-2,8H,3-4,6-7H2.
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile?
4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile has a molecular weight of 317.13 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile is sourced from PubChem (CID 106264004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).