2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile

C12H12ClFN2 — CID 83107958

IUPAC2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H12ClFN2/c13-10-7-9(1-2-11(10)14)16-8-12(3-4-12)5-6-15/h1-2,7,16H,3-5,8H2
InChIKeyWHCGMJDBMZURBE-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.58
Rot. Bonds4

About 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile

2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile (PubChem CID 83107958) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile
PubChem CID83107958
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H12ClFN2/c13-10-7-9(1-2-11(10)14)16-8-12(3-4-12)5-6-15/h1-2,7,16H,3-5,8H2
InChIKeyWHCGMJDBMZURBE-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(5-chloro-2-fluoroanilino)methyl]cyclopropyl]acetonitrile
CID 65479769
2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile
CID 65498604
2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile
CID 65481732
2-[1-[(5-chloro-2-methylanilino)methyl]cyclopropyl]acetonitrile
CID 65479940
2-[1-[(4-ethylanilino)methyl]cyclopropyl]acetonitrile
CID 65480751
2-[1-[(3-methoxyanilino)methyl]cyclopropyl]acetonitrile
CID 65480955
N-[3-[[1-(cyanomethyl)cyclopropyl]methylamino]phenyl]acetamide
CID 65479559
2-[1-[[2-(2,4-dichlorophenyl)ethylamino]methyl]cyclopropyl]acetonitrile
CID 65482531
2-[1-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]cyclopropyl]acetonitrile
CID 81353637
3-(3-chloro-4-fluoroanilino)butanenitrile
CID 78956352
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
CID 103725007
2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26508347

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile (CID 83107958) is 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile is N#CCC1(CNc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile?
The InChIKey is WHCGMJDBMZURBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c13-10-7-9(1-2-11(10)14)16-8-12(3-4-12)5-6-15/h1-2,7,16H,3-5,8H2.
What are the key properties of 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile?
2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile has a molecular weight of 238.69 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 83107958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).