2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile

C12H13BrFN — CID 175970356

IUPAC2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CC2CC=C(F)C=C2Br)CC1
InChIInChI=1S/C12H13BrFN/c13-11-7-10(14)2-1-9(11)8-12(3-4-12)5-6-15/h2,7,9H,1,3-5,8H2
InChIKeyHIRHJMLIPLIKHX-UHFFFAOYSA-N
MW270.14 g/mol
LogP4.22
Rot. Bonds3

About 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 175970356) has the molecular formula C12H13BrFN and a molecular weight of 270.14 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID175970356
Molecular FormulaC12H13BrFN
Molecular Weight270.14 g/mol
Exact Mass269.02
IUPAC Name2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CC2CC=C(F)C=C2Br)CC1
InChIInChI=1S/C12H13BrFN/c13-11-7-10(14)2-1-9(11)8-12(3-4-12)5-6-15/h2,7,9H,1,3-5,8H2
InChIKeyHIRHJMLIPLIKHX-UHFFFAOYSA-N
XLogP4.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)methyl]cyclopropyl]acetonitrile
CID 83212476
2-[1-[(2-bromo-5-fluoroanilino)methyl]cyclopropyl]acetonitrile
CID 107635993
2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65492218
2-[1-(2-bromoethyl)cyclopropyl]acetonitrile
CID 175253416
2-[1-[(6-bromo-4-fluorobenzimidazol-1-yl)methyl]cyclopropyl]acetonitrile
CID 175853680
2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65495452
2-[1-[(2,3,5,6-tetrafluoroanilino)methyl]cyclopropyl]acetonitrile
CID 107644461
2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile
CID 65498604
2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile
CID 130451899
2-[1-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 65496795
2-[1-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]cyclopropyl]acetonitrile
CID 81382987
2-(2-bromo-1-hydroxycyclopent-2-en-1-yl)acetonitrile
CID 10774452

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile (CID 175970356) is 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile is N#CCC1(CC2CC=C(F)C=C2Br)CC1.
What is the InChIKey of 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is HIRHJMLIPLIKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN/c13-11-7-10(14)2-1-9(11)8-12(3-4-12)5-6-15/h2,7,9H,1,3-5,8H2.
What are the key properties of 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 270.14 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 175970356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).