N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline

C21H26FNO — CID 53387879

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline
SMILESCC1(C)CC(CCNc2cccc(F)c2)(c2ccccc2)CCO1
InChIInChI=1S/C21H26FNO/c1-20(2)16-21(12-14-24-20,17-7-4-3-5-8-17)11-13-23-19-10-6-9-18(22)15-19/h3-10,15,23H,11-14,16H2,1-2H3
InChIKeyICHQTFJZIXMILE-UHFFFAOYSA-N
MW327.44 g/mol
LogP5.15
Rot. Bonds5

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline (PubChem CID 53387879) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline
PubChem CID53387879
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline
SMILESCC1(C)CC(CCNc2cccc(F)c2)(c2ccccc2)CCO1
InChIInChI=1S/C21H26FNO/c1-20(2)16-21(12-14-24-20,17-7-4-3-5-8-17)11-13-23-19-10-6-9-18(22)15-19/h3-10,15,23H,11-14,16H2,1-2H3
InChIKeyICHQTFJZIXMILE-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline (CID 53387879) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline is CC1(C)CC(CCNc2cccc(F)c2)(c2ccccc2)CCO1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline?
The InChIKey is ICHQTFJZIXMILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO/c1-20(2)16-21(12-14-24-20,17-7-4-3-5-8-17)11-13-23-19-10-6-9-18(22)15-19/h3-10,15,23H,11-14,16H2,1-2H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline has a molecular weight of 327.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-fluoroaniline is sourced from PubChem (CID 53387879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).