N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine

C18H20F3NO — CID 18176646

IUPACN-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
SMILESFC(F)(F)c1cccc(OCCCCNCc2ccccc2)c1
InChIInChI=1S/C18H20F3NO/c19-18(20,21)16-9-6-10-17(13-16)23-12-5-4-11-22-14-15-7-2-1-3-8-15/h1-3,6-10,13,22H,4-5,11-12,14H2
InChIKeyBKECZPHNPTXOCY-UHFFFAOYSA-N
MW323.36 g/mol
LogP4.65
Rot. Bonds8

About N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine

N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine (PubChem CID 18176646) has the molecular formula C18H20F3NO and a molecular weight of 323.36 g/mol. Its IUPAC name is N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
PubChem CID18176646
Molecular FormulaC18H20F3NO
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC NameN-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
SMILESFC(F)(F)c1cccc(OCCCCNCc2ccccc2)c1
InChIInChI=1S/C18H20F3NO/c19-18(20,21)16-9-6-10-17(13-16)23-12-5-4-11-22-14-15-7-2-1-3-8-15/h1-3,6-10,13,22H,4-5,11-12,14H2
InChIKeyBKECZPHNPTXOCY-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-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-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
CID 16614040
N-benzyl-4-(3-bromophenoxy)butan-1-amine
CID 2183434
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659
1-phenyl-N-[3-(trifluoromethyl)phenoxy]methanamine
CID 91170353
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
N',N'-dimethyl-N-[3-[3-(trifluoromethyl)phenoxy]propyl]ethane-1,2-diamine
CID 2966014
1-[3-[3-(trifluoromethyl)phenoxy]propylamino]propan-2-ol
CID 2977000
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine?
The IUPAC name of N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine (CID 18176646) is N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine.
What is the SMILES notation for N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine?
The canonical SMILES for N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine is FC(F)(F)c1cccc(OCCCCNCc2ccccc2)c1.
What is the InChIKey of N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine?
The InChIKey is BKECZPHNPTXOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO/c19-18(20,21)16-9-6-10-17(13-16)23-12-5-4-11-22-14-15-7-2-1-3-8-15/h1-3,6-10,13,22H,4-5,11-12,14H2.
What are the key properties of N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine?
N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine has a molecular weight of 323.36 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine is sourced from PubChem (CID 18176646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).