4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine

C16H22F3NO — CID 155163916

IUPAC4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine
SMILESCC1(NCCC2=CCC(C(F)(F)F)=CC=C2)CCOCC1
InChIInChI=1S/C16H22F3NO/c1-15(8-11-21-12-9-15)20-10-7-13-3-2-4-14(6-5-13)16(17,18)19/h2-5,20H,6-12H2,1H3
InChIKeyCRNMTATVYGDPFM-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.91
Rot. Bonds4

About 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine

4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine (PubChem CID 155163916) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine.

Molecular Properties

Compound Name4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine
PubChem CID155163916
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine
SMILESCC1(NCCC2=CCC(C(F)(F)F)=CC=C2)CCOCC1
InChIInChI=1S/C16H22F3NO/c1-15(8-11-21-12-9-15)20-10-7-13-3-2-4-14(6-5-13)16(17,18)19/h2-5,20H,6-12H2,1H3
InChIKeyCRNMTATVYGDPFM-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine?
The IUPAC name of 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine (CID 155163916) is 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine.
What is the SMILES notation for 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine?
The canonical SMILES for 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine is CC1(NCCC2=CCC(C(F)(F)F)=CC=C2)CCOCC1.
What is the InChIKey of 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine?
The InChIKey is CRNMTATVYGDPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-15(8-11-21-12-9-15)20-10-7-13-3-2-4-14(6-5-13)16(17,18)19/h2-5,20H,6-12H2,1H3.
What are the key properties of 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine?
4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine has a molecular weight of 301.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]oxan-4-amine is sourced from PubChem (CID 155163916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).