1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile

C14H16ClFN2 — CID 165115754

IUPAC1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1(Nc2ccc(F)cc2Cl)CCCCCC1
InChIInChI=1S/C14H16ClFN2/c15-12-9-11(16)5-6-13(12)18-14(10-17)7-3-1-2-4-8-14/h5-6,9,18H,1-4,7-8H2
InChIKeyFXBDTASOZVKAKW-UHFFFAOYSA-N
MW266.75 g/mol
LogP4.51
Rot. Bonds2

About 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile

1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile (PubChem CID 165115754) has the molecular formula C14H16ClFN2 and a molecular weight of 266.75 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile
PubChem CID165115754
Molecular FormulaC14H16ClFN2
Molecular Weight266.75 g/mol
Exact Mass266.10
IUPAC Name1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1(Nc2ccc(F)cc2Cl)CCCCCC1
InChIInChI=1S/C14H16ClFN2/c15-12-9-11(16)5-6-13(12)18-14(10-17)7-3-1-2-4-8-14/h5-6,9,18H,1-4,7-8H2
InChIKeyFXBDTASOZVKAKW-UHFFFAOYSA-N
XLogP4.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile (CID 165115754) is 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile is N#CC1(Nc2ccc(F)cc2Cl)CCCCCC1.
What is the InChIKey of 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile?
The InChIKey is FXBDTASOZVKAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2/c15-12-9-11(16)5-6-13(12)18-14(10-17)7-3-1-2-4-8-14/h5-6,9,18H,1-4,7-8H2.
What are the key properties of 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile?
1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile has a molecular weight of 266.75 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoroanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 165115754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).