N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C21H19F3NO- — CID 87397781

IUPACN-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILES[O-]N(CCCc1cccc(C(F)(F)F)c1)Cc1cccc2ccccc12
InChIInChI=1S/C21H19F3NO/c22-21(23,24)19-11-3-6-16(14-19)7-5-13-25(26)15-18-10-4-9-17-8-1-2-12-20(17)18/h1-4,6,8-12,14H,5,7,13,15H2/q-1
InChIKeyOJRVSYCRUMJEHA-UHFFFAOYSA-N
MW358.38 g/mol
LogP5.79
Rot. Bonds6

About N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine

N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 87397781) has the molecular formula C21H19F3NO- and a molecular weight of 358.38 g/mol. Its IUPAC name is N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID87397781
Molecular FormulaC21H19F3NO-
Molecular Weight358.38 g/mol
Exact Mass358.14
IUPAC NameN-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILES[O-]N(CCCc1cccc(C(F)(F)F)c1)Cc1cccc2ccccc12
InChIInChI=1S/C21H19F3NO/c22-21(23,24)19-11-3-6-16(14-19)7-5-13-25(26)15-18-10-4-9-17-8-1-2-12-20(17)18/h1-4,6,8-12,14H,5,7,13,15H2/q-1
InChIKeyOJRVSYCRUMJEHA-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.38
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(naphthalen-1-ylmethyl)-N-phosphanyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 123366588
N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 46234196
N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
CID 67083660
N-[(2-methylnaphthalen-1-yl)methyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]hydroxylamine
CID 171924027
N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]propyl]thiohydroxylamine
CID 174834815
N-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 135159119
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
N-methyl-N-oxido-1-[3-(trifluoromethyl)phenyl]methanamine
CID 163878102
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066
1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
CID 64506557
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 87397781) is N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine is [O-]N(CCCc1cccc(C(F)(F)F)c1)Cc1cccc2ccccc12.
What is the InChIKey of N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is OJRVSYCRUMJEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3NO/c22-21(23,24)19-11-3-6-16(14-19)7-5-13-25(26)15-18-10-4-9-17-8-1-2-12-20(17)18/h1-4,6,8-12,14H,5,7,13,15H2/q-1.
What are the key properties of N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 358.38 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 87397781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).