4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal

C12H14F3NO2 — CID 170080547

IUPAC4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal
SMILESCNCC(CC=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-16-8-10(5-6-17)9-3-2-4-11(7-9)18-12(13,14)15/h2-4,6-7,10,16H,5,8H2,1H3
InChIKeyILHTZKLKGXWTDQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.48
Rot. Bonds6

About 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal

4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal (PubChem CID 170080547) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal.

Molecular Properties

Compound Name4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal
PubChem CID170080547
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal
SMILESCNCC(CC=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-16-8-10(5-6-17)9-3-2-4-11(7-9)18-12(13,14)15/h2-4,6-7,10,16H,5,8H2,1H3
InChIKeyILHTZKLKGXWTDQ-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
CID 107105425
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal
CID 87670212
(3S)-3-(3-methoxyphenyl)pentanal
CID 118647969
N-methyl-1-phenyl-1-[3-(trifluoromethoxy)phenyl]methanamine
CID 62916540
2-ethyl-2-methoxy-N-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 116761004
N-methyl-2-propan-2-yloxy-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 105145817
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632
N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81018899
N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine
CID 112749243
N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81012434
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal?
The IUPAC name of 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal (CID 170080547) is 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal.
What is the SMILES notation for 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal?
The canonical SMILES for 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal is CNCC(CC=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal?
The InChIKey is ILHTZKLKGXWTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-16-8-10(5-6-17)9-3-2-4-11(7-9)18-12(13,14)15/h2-4,6-7,10,16H,5,8H2,1H3.
What are the key properties of 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal?
4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal has a molecular weight of 261.24 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal is sourced from PubChem (CID 170080547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).