butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate

C14H18F3NO2 — CID 129041483

IUPACbutyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
SMILESCCCCOC(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H18F3NO2/c1-2-3-4-20-14(19)7-10(18)5-9-6-12(16)13(17)8-11(9)15/h6,8,10H,2-5,7,18H2,1H3
InChIKeyDDWUHMWYSFBEFU-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.71
Rot. Bonds7

About butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate

butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 129041483) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namebutyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID129041483
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namebutyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
SMILESCCCCOC(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H18F3NO2/c1-2-3-4-20-14(19)7-10(18)5-9-6-12(16)13(17)8-11(9)15/h6,8,10H,2-5,7,18H2,1H3
InChIKeyDDWUHMWYSFBEFU-UHFFFAOYSA-N
XLogP2.71
TPSA52.32 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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 163202911
butyl 3-amino-4-phenylbutanoate
CID 147090513
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 176729148
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
butyl 3-amino-4-hydroxybutanoate
CID 87601141

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate (CID 129041483) is butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate is CCCCOC(=O)CC(N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is DDWUHMWYSFBEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-2-3-4-20-14(19)7-10(18)5-9-6-12(16)13(17)8-11(9)15/h6,8,10H,2-5,7,18H2,1H3.
What are the key properties of butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate?
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 289.30 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 129041483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).