2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile

C13H13ClFNO — CID 107691307

IUPAC2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc(CCl)cc2F)CC1
InChIInChI=1S/C13H13ClFNO/c14-8-10-1-2-12(11(15)7-10)17-9-13(3-4-13)5-6-16/h1-2,7H,3-5,8-9H2
InChIKeyUHASQCHHZOLYPI-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.64
Rot. Bonds5

About 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 107691307) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID107691307
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc(CCl)cc2F)CC1
InChIInChI=1S/C13H13ClFNO/c14-8-10-1-2-12(11(15)7-10)17-9-13(3-4-13)5-6-16/h1-2,7H,3-5,8-9H2
InChIKeyUHASQCHHZOLYPI-UHFFFAOYSA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 79887496
2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65497572
2-[1-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 113389661
4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide
CID 82921206
2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 65496732
2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 79887273
4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile
CID 107670340
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65495663
2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 65496791
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65481510

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile (CID 107691307) is 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile is N#CCC1(COc2ccc(CCl)cc2F)CC1.
What is the InChIKey of 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is UHASQCHHZOLYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c14-8-10-1-2-12(11(15)7-10)17-9-13(3-4-13)5-6-16/h1-2,7H,3-5,8-9H2.
What are the key properties of 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 253.70 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 107691307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).