N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline

C22H28FNO — CID 53387881

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline
SMILESCc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c(F)c1
InChIInChI=1S/C22H28FNO/c1-17-9-10-20(19(23)15-17)24-13-11-22(18-7-5-4-6-8-18)12-14-25-21(2,3)16-22/h4-10,15,24H,11-14,16H2,1-3H3
InChIKeyNFWPGISCHCCXFX-UHFFFAOYSA-N
MW341.47 g/mol
LogP5.46
Rot. Bonds5

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline (PubChem CID 53387881) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline
PubChem CID53387881
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline
SMILESCc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c(F)c1
InChIInChI=1S/C22H28FNO/c1-17-9-10-20(19(23)15-17)24-13-11-22(18-7-5-4-6-8-18)12-14-25-21(2,3)16-22/h4-10,15,24H,11-14,16H2,1-3H3
InChIKeyNFWPGISCHCCXFX-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.47
LogP ≤ 55.46
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]-2-fluoro-4-methylaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline (CID 53387881) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline is Cc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c(F)c1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline?
The InChIKey is NFWPGISCHCCXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO/c1-17-9-10-20(19(23)15-17)24-13-11-22(18-7-5-4-6-8-18)12-14-25-21(2,3)16-22/h4-10,15,24H,11-14,16H2,1-3H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoro-4-methylaniline has a molecular weight of 341.47 g/mol, XLogP of 5.46, 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]-2-fluoro-4-methylaniline is sourced from PubChem (CID 53387881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).