6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide

C13H17F3N2O — CID 110482622

IUPAC6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide
SMILESNCCCCCC(=O)NCc1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O/c14-10-6-5-9(12(15)13(10)16)8-18-11(19)4-2-1-3-7-17/h5-6H,1-4,7-8,17H2,(H,18,19)
InChIKeyKVUDQRAYOPJLAH-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.24
Rot. Bonds7

About 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide

6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide (PubChem CID 110482622) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide
PubChem CID110482622
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide
SMILESNCCCCCC(=O)NCc1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O/c14-10-6-5-9(12(15)13(10)16)8-18-11(19)4-2-1-3-7-17/h5-6H,1-4,7-8,17H2,(H,18,19)
InChIKeyKVUDQRAYOPJLAH-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[(2,3,4-trifluorophenyl)methyl]propanamide
CID 110480436
N-[(2,3,4-trifluorophenyl)methyl]propanamide
CID 110477463
7-amino-N-[(4-chlorophenyl)methyl]heptanamide
CID 28738770
6-amino-N-[(2-methylsulfanylphenyl)methyl]hexanamide
CID 110482652
7-amino-N-[(4-chloro-2-methoxyphenyl)methyl]heptanamide
CID 119779149
7-amino-N-(1H-pyrrol-3-ylmethyl)heptanamide
CID 106384846
6-amino-N-[[2-(difluoromethoxy)phenyl]methyl]hexanamide
CID 61252840
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]hexanamide
CID 43471392
7-amino-N-[[2-(methoxymethyl)phenyl]methyl]heptanamide
CID 60924992
2-amino-N-[(2,3-difluorophenyl)methyl]acetamide
CID 82670923
4-amino-N-[(2,3,4-trifluorophenyl)methyl]benzamide
CID 110483102
3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride
CID 70144025

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide?
The IUPAC name of 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide (CID 110482622) is 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide.
What is the SMILES notation for 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide?
The canonical SMILES for 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide is NCCCCCC(=O)NCc1ccc(F)c(F)c1F.
What is the InChIKey of 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide?
The InChIKey is KVUDQRAYOPJLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-10-6-5-9(12(15)13(10)16)8-18-11(19)4-2-1-3-7-17/h5-6H,1-4,7-8,17H2,(H,18,19).
What are the key properties of 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide?
6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide has a molecular weight of 274.29 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide is sourced from PubChem (CID 110482622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).