2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile

C14H16ClFN2 — CID 55114417

IUPAC2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1cccc(Cl)c1F
InChIInChI=1S/C14H16ClFN2/c15-11-6-4-8-13(14(11)16)18-12-7-3-1-2-5-10(12)9-17/h4,6,8,10,12,18H,1-3,5,7H2
InChIKeyIUSASVLQJPBHDY-UHFFFAOYSA-N
MW266.75 g/mol
LogP4.36
Rot. Bonds2

About 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile

2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile (PubChem CID 55114417) has the molecular formula C14H16ClFN2 and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile
PubChem CID55114417
Molecular FormulaC14H16ClFN2
Molecular Weight266.75 g/mol
Exact Mass266.10
IUPAC Name2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1cccc(Cl)c1F
InChIInChI=1S/C14H16ClFN2/c15-11-6-4-8-13(14(11)16)18-12-7-3-1-2-5-10(12)9-17/h4,6,8,10,12,18H,1-3,5,7H2
InChIKeyIUSASVLQJPBHDY-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile (CID 55114417) is 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1Nc1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile?
The InChIKey is IUSASVLQJPBHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2/c15-11-6-4-8-13(14(11)16)18-12-7-3-1-2-5-10(12)9-17/h4,6,8,10,12,18H,1-3,5,7H2.
What are the key properties of 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile?
2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile has a molecular weight of 266.75 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoroanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 55114417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).