2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine

C15H22FNO — CID 753864

IUPAC2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine
SMILESCC1(C)C[C@@](CCN)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C15H22FNO/c1-14(2)11-15(7-9-17,8-10-18-14)12-3-5-13(16)6-4-12/h3-6H,7-11,17H2,1-2H3/t15-/m0/s1
InChIKeyLHTXAUZHTWDXMN-HNNXBMFYSA-N
MW251.34 g/mol
LogP3.00
Rot. Bonds3

About 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine

2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine (PubChem CID 753864) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine
PubChem CID753864
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine
SMILESCC1(C)C[C@@](CCN)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C15H22FNO/c1-14(2)11-15(7-9-17,8-10-18-14)12-3-5-13(16)6-4-12/h3-6H,7-11,17H2,1-2H3/t15-/m0/s1
InChIKeyLHTXAUZHTWDXMN-HNNXBMFYSA-N
XLogP3.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine?
The IUPAC name of 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine (CID 753864) is 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine.
What is the SMILES notation for 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine?
The canonical SMILES for 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine is CC1(C)C[C@@](CCN)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine?
The InChIKey is LHTXAUZHTWDXMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22FNO/c1-14(2)11-15(7-9-17,8-10-18-14)12-3-5-13(16)6-4-12/h3-6H,7-11,17H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine?
2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine has a molecular weight of 251.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine is sourced from PubChem (CID 753864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).