2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile

C14H16ClFN2O — CID 90422914

IUPAC2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)C1CCCCC1O
InChIInChI=1S/C14H16ClFN2O/c15-11-7-9(5-6-12(11)16)18-13(8-17)10-3-1-2-4-14(10)19/h5-7,10,13-14,18-19H,1-4H2
InChIKeyUHVRONMIUAXAGB-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.33
Rot. Bonds3

About 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile

2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile (PubChem CID 90422914) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile
PubChem CID90422914
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)C1CCCCC1O
InChIInChI=1S/C14H16ClFN2O/c15-11-7-9(5-6-12(11)16)18-13(8-17)10-3-1-2-4-14(10)19/h5-7,10,13-14,18-19H,1-4H2
InChIKeyUHVRONMIUAXAGB-UHFFFAOYSA-N
XLogP3.33
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile (CID 90422914) is 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile is N#CC(Nc1ccc(F)c(Cl)c1)C1CCCCC1O.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile?
The InChIKey is UHVRONMIUAXAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c15-11-7-9(5-6-12(11)16)18-13(8-17)10-3-1-2-4-14(10)19/h5-7,10,13-14,18-19H,1-4H2.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile?
2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile has a molecular weight of 282.75 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-2-(2-hydroxycyclohexyl)acetonitrile is sourced from PubChem (CID 90422914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).