2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine

C21H27F2NO — CID 67414813

IUPAC2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine
SMILESCC(C)(N)c1ccc2cc(OC3CCC(C(C)(F)F)CC3)ccc2c1
InChIInChI=1S/C21H27F2NO/c1-20(2,24)17-6-4-15-13-19(9-5-14(15)12-17)25-18-10-7-16(8-11-18)21(3,22)23/h4-6,9,12-13,16,18H,7-8,10-11,24H2,1-3H3
InChIKeyXDTIIFOJYITAOL-UHFFFAOYSA-N
MW347.45 g/mol
LogP5.63
Rot. Bonds4

About 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine

2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine (PubChem CID 67414813) has the molecular formula C21H27F2NO and a molecular weight of 347.45 g/mol. Its IUPAC name is 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine.

Molecular Properties

Compound Name2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine
PubChem CID67414813
Molecular FormulaC21H27F2NO
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine
SMILESCC(C)(N)c1ccc2cc(OC3CCC(C(C)(F)F)CC3)ccc2c1
InChIInChI=1S/C21H27F2NO/c1-20(2,24)17-6-4-15-13-19(9-5-14(15)12-17)25-18-10-7-16(8-11-18)21(3,22)23/h4-6,9,12-13,16,18H,7-8,10-11,24H2,1-3H3
InChIKeyXDTIIFOJYITAOL-UHFFFAOYSA-N
XLogP5.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.45
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine?
The IUPAC name of 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine (CID 67414813) is 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine.
What is the SMILES notation for 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine?
The canonical SMILES for 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine is CC(C)(N)c1ccc2cc(OC3CCC(C(C)(F)F)CC3)ccc2c1.
What is the InChIKey of 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine?
The InChIKey is XDTIIFOJYITAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO/c1-20(2,24)17-6-4-15-13-19(9-5-14(15)12-17)25-18-10-7-16(8-11-18)21(3,22)23/h4-6,9,12-13,16,18H,7-8,10-11,24H2,1-3H3.
What are the key properties of 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine?
2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine has a molecular weight of 347.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxynaphthalen-2-yl]propan-2-amine is sourced from PubChem (CID 67414813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).