methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate

C14H18F3NO2 — CID 115518116

IUPACmethyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCCC(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-20-13(19)9-11-5-2-3-6-12(11)10-18-8-4-7-14(15,16)17/h2-3,5-6,18H,4,7-10H2,1H3
InChIKeyGMOPIULJYIECKQ-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate

methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate (PubChem CID 115518116) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
PubChem CID115518116
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCCC(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-20-13(19)9-11-5-2-3-6-12(11)10-18-8-4-7-14(15,16)17/h2-3,5-6,18H,4,7-10H2,1H3
InChIKeyGMOPIULJYIECKQ-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide
CID 115474667
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
CID 83113830
5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
CID 115491458
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715
methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
CID 115461693
2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491524
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate (CID 115518116) is methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNCCCC(F)(F)F.
What is the InChIKey of methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate?
The InChIKey is GMOPIULJYIECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-20-13(19)9-11-5-2-3-6-12(11)10-18-8-4-7-14(15,16)17/h2-3,5-6,18H,4,7-10H2,1H3.
What are the key properties of methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate?
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate has a molecular weight of 289.30 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate is sourced from PubChem (CID 115518116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).