N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine

C16H28F3NO — CID 105147251

IUPACN-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNC(C1CCOCC1)C1CCCCC1C(F)(F)F
InChIInChI=1S/C16H28F3NO/c1-2-9-20-15(12-7-10-21-11-8-12)13-5-3-4-6-14(13)16(17,18)19/h12-15,20H,2-11H2,1H3
InChIKeyFRDNYKHEJZMIFN-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.15
Rot. Bonds5

About N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine

N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine (PubChem CID 105147251) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
PubChem CID105147251
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC NameN-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNC(C1CCOCC1)C1CCCCC1C(F)(F)F
InChIInChI=1S/C16H28F3NO/c1-2-9-20-15(12-7-10-21-11-8-12)13-5-3-4-6-14(13)16(17,18)19/h12-15,20H,2-11H2,1H3
InChIKeyFRDNYKHEJZMIFN-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine (CID 105147251) is N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine is CCCNC(C1CCOCC1)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine?
The InChIKey is FRDNYKHEJZMIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO/c1-2-9-20-15(12-7-10-21-11-8-12)13-5-3-4-6-14(13)16(17,18)19/h12-15,20H,2-11H2,1H3.
What are the key properties of N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine?
N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine has a molecular weight of 307.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[oxan-4-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 105147251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).