2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile

C14H16BrFN2 — CID 62741492

IUPAC2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFN2/c15-11-6-7-12(16)14(8-11)18-13-5-3-1-2-4-10(13)9-17/h6-8,10,13,18H,1-5H2
InChIKeyZSXXBKWCCNPARC-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.47
Rot. Bonds2

About 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile

2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile (PubChem CID 62741492) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile
PubChem CID62741492
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFN2/c15-11-6-7-12(16)14(8-11)18-13-5-3-1-2-4-10(13)9-17/h6-8,10,13,18H,1-5H2
InChIKeyZSXXBKWCCNPARC-UHFFFAOYSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile (CID 62741492) is 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1Nc1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile?
The InChIKey is ZSXXBKWCCNPARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c15-11-6-7-12(16)14(8-11)18-13-5-3-1-2-4-10(13)9-17/h6-8,10,13,18H,1-5H2.
What are the key properties of 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile?
2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile has a molecular weight of 311.20 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluoroanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 62741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).