3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine

C15H21F4NO — CID 115748160

IUPAC3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H21F4NO/c1-2-3-6-21-7-4-5-20-11-12-8-13(15(17,18)19)10-14(16)9-12/h8-10,20H,2-7,11H2,1H3
InChIKeyKZMVEVWDVFBPBZ-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.14
Rot. Bonds9

About 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine

3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 115748160) has the molecular formula C15H21F4NO and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID115748160
Molecular FormulaC15H21F4NO
Molecular Weight307.33 g/mol
Exact Mass307.16
IUPAC Name3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H21F4NO/c1-2-3-6-21-7-4-5-20-11-12-8-13(15(17,18)19)10-14(16)9-12/h8-10,20H,2-7,11H2,1H3
InChIKeyKZMVEVWDVFBPBZ-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.14
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

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83306725
2-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propoxy]ethanol
CID 103992458
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115350279
4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
CID 115680041
2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]ethoxy]acetamide
CID 106235900
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-N-methylpropanamide
CID 115282805
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115350323
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methoxypropan-2-ol
CID 115282873
N-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 79021470
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 115748160) is 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCCOCCCNCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is KZMVEVWDVFBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NO/c1-2-3-6-21-7-4-5-20-11-12-8-13(15(17,18)19)10-14(16)9-12/h8-10,20H,2-7,11H2,1H3.
What are the key properties of 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 307.33 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115748160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).