2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine

C28H36F3NO3 — CID 121321598

IUPAC2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine
SMILESCC1(C)OCC(N)(CCc2ccc(OCCCC3CCCc4ccccc43)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C28H36F3NO3/c1-26(2)34-18-27(32,19-35-26)15-14-20-12-13-25(24(17-20)28(29,30)31)33-16-6-10-22-9-5-8-21-7-3-4-11-23(21)22/h3-4,7,11-13,17,22H,5-6,8-10,14-16,18-19,32H2,1-2H3
InChIKeyIWMVYVKVCDIAKG-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.40
Rot. Bonds8

About 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine

2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine (PubChem CID 121321598) has the molecular formula C28H36F3NO3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine
PubChem CID121321598
Molecular FormulaC28H36F3NO3
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Name2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine
SMILESCC1(C)OCC(N)(CCc2ccc(OCCCC3CCCc4ccccc43)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C28H36F3NO3/c1-26(2)34-18-27(32,19-35-26)15-14-20-12-13-25(24(17-20)28(29,30)31)33-16-6-10-22-9-5-8-21-7-3-4-11-23(21)22/h3-4,7,11-13,17,22H,5-6,8-10,14-16,18-19,32H2,1-2H3
InChIKeyIWMVYVKVCDIAKG-UHFFFAOYSA-N
XLogP6.40
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl [2-methyl-4-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407831
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
5-pentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 58420594
(1R)-1-(5-chloropentyl)-1,2,3,4-tetrahydronaphthalene
CID 129384630
1-(5-chloropentyl)-1,2,3,4-tetrahydronaphthalene
CID 10561836
1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 107691161
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
8-(1,2,3,4-tetrahydronaphthalen-1-yl)octan-2-one
CID 141082859
4-propyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexan-1-amine
CID 63772300
[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
CID 63771057
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclopentan-1-amine
CID 63772469
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771052

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine (CID 121321598) is 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine is CC1(C)OCC(N)(CCc2ccc(OCCCC3CCCc4ccccc43)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine?
The InChIKey is IWMVYVKVCDIAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3NO3/c1-26(2)34-18-27(32,19-35-26)15-14-20-12-13-25(24(17-20)28(29,30)31)33-16-6-10-22-9-5-8-21-7-3-4-11-23(21)22/h3-4,7,11-13,17,22H,5-6,8-10,14-16,18-19,32H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine?
2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine has a molecular weight of 491.59 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 121321598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).