N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine

C21H23FN2O — CID 10359780

IUPACN-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine
SMILESFc1ccc(C(CC2CCCCC2)Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C21H23FN2O/c22-17-12-10-16(11-13-17)19(14-15-6-2-1-3-7-15)24-21-23-18-8-4-5-9-20(18)25-21/h4-5,8-13,15,19H,1-3,6-7,14H2,(H,23,24)
InChIKeyMALCWMVQYCUXPR-UHFFFAOYSA-N
MW338.43 g/mol
LogP6.09
Rot. Bonds5

About N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine

N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine (PubChem CID 10359780) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine
PubChem CID10359780
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC NameN-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine
SMILESFc1ccc(C(CC2CCCCC2)Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C21H23FN2O/c22-17-12-10-16(11-13-17)19(14-15-6-2-1-3-7-15)24-21-23-18-8-4-5-9-20(18)25-21/h4-5,8-13,15,19H,1-3,6-7,14H2,(H,23,24)
InChIKeyMALCWMVQYCUXPR-UHFFFAOYSA-N
XLogP6.09
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine (CID 10359780) is N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine is Fc1ccc(C(CC2CCCCC2)Nc2nc3ccccc3o2)cc1.
What is the InChIKey of N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is MALCWMVQYCUXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c22-17-12-10-16(11-13-17)19(14-15-6-2-1-3-7-15)24-21-23-18-8-4-5-9-20(18)25-21/h4-5,8-13,15,19H,1-3,6-7,14H2,(H,23,24).
What are the key properties of N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine?
N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 338.43 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-1-(4-fluorophenyl)ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10359780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).