3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine

C20H28F3NO — CID 145021738

IUPAC3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine
SMILESNC1CCC(c2ccc3c(c2)CCC(COCCCC(F)(F)F)C3)C1
InChIInChI=1S/C20H28F3NO/c21-20(22,23)8-1-9-25-13-14-2-3-16-11-17(5-4-15(16)10-14)18-6-7-19(24)12-18/h4-5,11,14,18-19H,1-3,6-10,12-13,24H2
InChIKeyFQIYMSSKXOTEPM-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.75
Rot. Bonds6

About 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine

3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine (PubChem CID 145021738) has the molecular formula C20H28F3NO and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine
PubChem CID145021738
Molecular FormulaC20H28F3NO
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine
SMILESNC1CCC(c2ccc3c(c2)CCC(COCCCC(F)(F)F)C3)C1
InChIInChI=1S/C20H28F3NO/c21-20(22,23)8-1-9-25-13-14-2-3-16-11-17(5-4-15(16)10-14)18-6-7-19(24)12-18/h4-5,11,14,18-19H,1-3,6-10,12-13,24H2
InChIKeyFQIYMSSKXOTEPM-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-6-amino-5-[(6R)-6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467665
(5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
CID 126581804
2-butyl-6-(4-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500349
[(1R,3S)-1-amino-3-[6-[2-(cyclopropylmethoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 175059384
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738
6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139865642
(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one
CID 147116702
2-propyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864792
2-ethyl-6-(4-hexylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500147
(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 126581802
[(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 158476072
6-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139865826

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine?
The IUPAC name of 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine (CID 145021738) is 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine.
What is the SMILES notation for 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine?
The canonical SMILES for 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine is NC1CCC(c2ccc3c(c2)CCC(COCCCC(F)(F)F)C3)C1.
What is the InChIKey of 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine?
The InChIKey is FQIYMSSKXOTEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO/c21-20(22,23)8-1-9-25-13-14-2-3-16-11-17(5-4-15(16)10-14)18-6-7-19(24)12-18/h4-5,11,14,18-19H,1-3,6-10,12-13,24H2.
What are the key properties of 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine?
3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine has a molecular weight of 355.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine is sourced from PubChem (CID 145021738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).