1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine

C16H18F3NO — CID 82781742

IUPAC1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESNC(COCCCC(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C16H18F3NO/c17-16(18,19)9-4-10-21-11-15(20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,15H,4,9-11,20H2
InChIKeyKXLWGYDOAMSUMG-UHFFFAOYSA-N
MW297.32 g/mol
LogP4.20
Rot. Bonds6

About 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine

1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82781742) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound Name1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82781742
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESNC(COCCCC(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C16H18F3NO/c17-16(18,19)9-4-10-21-11-15(20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,15H,4,9-11,20H2
InChIKeyKXLWGYDOAMSUMG-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.20
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

1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82788381
1-(2-ethoxyphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82790189
2-heptoxy-1-naphthalen-1-ylethanamine
CID 43127496
3,3,3-trifluoro-1-naphthalen-1-ylpropan-1-amine
CID 62790893
2-(3-methoxy-3-methylbutoxy)-1-naphthalen-1-ylethanamine
CID 106665394
2-methoxy-1-naphthalen-1-ylethanamine
CID 16790923
1-naphthalen-1-yl-2-(2-propan-2-yloxyethoxy)ethanamine
CID 43184047
N'-methyl-1-naphthalen-1-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60892912
1-naphthalen-2-yl-2-(4,4,4-trifluorobutoxy)ethanol
CID 82783054
(1S)-2-(4-methylphenoxy)-1-naphthalen-1-ylethanamine
CID 28541442
2-chloro-1-naphthalen-1-ylethanamine
CID 116937640
6-(4,4,4-trifluorobutoxymethyl)pyridin-2-amine
CID 82792739

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82781742) is 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine is NC(COCCCC(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is KXLWGYDOAMSUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)9-4-10-21-11-15(20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,15H,4,9-11,20H2.
What are the key properties of 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine?
1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 297.32 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82781742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).