4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine

C16H18ClFN2O — CID 66199498

IUPAC4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine
SMILESNc1noc(C2CCCCCC2)c1-c1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN2O/c17-11-8-5-9-12(18)13(11)14-15(21-20-16(14)19)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,19,20)
InChIKeyZADDNEMJTANQDG-UHFFFAOYSA-N
MW308.78 g/mol
LogP5.15
Rot. Bonds2

About 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine

4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine (PubChem CID 66199498) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine
PubChem CID66199498
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine
SMILESNc1noc(C2CCCCCC2)c1-c1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN2O/c17-11-8-5-9-12(18)13(11)14-15(21-20-16(14)19)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,19,20)
InChIKeyZADDNEMJTANQDG-UHFFFAOYSA-N
XLogP5.15
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.78
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine (CID 66199498) is 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine is Nc1noc(C2CCCCCC2)c1-c1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine?
The InChIKey is ZADDNEMJTANQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c17-11-8-5-9-12(18)13(11)14-15(21-20-16(14)19)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,19,20).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine?
4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine has a molecular weight of 308.78 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-5-cycloheptyl-1,2-oxazol-3-amine is sourced from PubChem (CID 66199498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).