1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide

C13H23F3N2O — CID 115517722

IUPAC1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide
SMILESNCC1(C(=O)NCCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H23F3N2O/c14-13(15,16)8-5-9-18-11(19)12(10-17)6-3-1-2-4-7-12/h1-10,17H2,(H,18,19)
InChIKeyBGPDTFITRKISJT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.74
Rot. Bonds5

About 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide

1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide (PubChem CID 115517722) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide
PubChem CID115517722
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide
SMILESNCC1(C(=O)NCCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H23F3N2O/c14-13(15,16)8-5-9-18-11(19)12(10-17)6-3-1-2-4-7-12/h1-10,17H2,(H,18,19)
InChIKeyBGPDTFITRKISJT-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-(5,5,5-trifluoropentyl)cyclopentane-1-carboxamide
CID 113327212
1-amino-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide;hydrochloride
CID 119322435
1-(aminomethyl)-N-(5-hydroxypentyl)cyclohexane-1-carboxamide
CID 107317645
1-(aminomethyl)-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide
CID 106011677
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]butanoic acid
CID 115435094
7-[[1-(aminomethyl)cyclohexanecarbonyl]amino]heptanoic acid
CID 115437669
1-(aminomethyl)-N-(4-hydroxybutyl)cyclobutane-1-carboxamide
CID 106842065
1-(aminomethyl)-4-methyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 113310520
1-(aminomethyl)-N-(7-methyloctyl)cyclohexane-1-carboxamide
CID 115437743
1-(aminomethyl)-N-(3-methylsulfinylpropyl)cyclopentane-1-carboxamide
CID 115739260
5-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-2-methylpentanoic acid
CID 104685703
1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 80587530

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide (CID 115517722) is 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide is NCC1(C(=O)NCCCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide?
The InChIKey is BGPDTFITRKISJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c14-13(15,16)8-5-9-18-11(19)12(10-17)6-3-1-2-4-7-12/h1-10,17H2,(H,18,19).
What are the key properties of 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide?
1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(4,4,4-trifluorobutyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 115517722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).