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

C12H14FN — CID 175970351

IUPAC2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CC2C=CC(F)=CC2)CC1
InChIInChI=1S/C12H14FN/c13-11-3-1-10(2-4-11)9-12(5-6-12)7-8-14/h1,3-4,10H,2,5-7,9H2
InChIKeyGBIUSVDLGHBTMM-UHFFFAOYSA-N
MW191.25 g/mol
LogP3.50
Rot. Bonds3

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

2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 175970351) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID175970351
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CC2C=CC(F)=CC2)CC1
InChIInChI=1S/C12H14FN/c13-11-3-1-10(2-4-11)9-12(5-6-12)7-8-14/h1,3-4,10H,2,5-7,9H2
InChIKeyGBIUSVDLGHBTMM-UHFFFAOYSA-N
XLogP3.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile (CID 175970351) is 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile is N#CCC1(CC2C=CC(F)=CC2)CC1.
What is the InChIKey of 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is GBIUSVDLGHBTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c13-11-3-1-10(2-4-11)9-12(5-6-12)7-8-14/h1,3-4,10H,2,5-7,9H2.
What are the key properties of 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 191.25 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 175970351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).