N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide

C18H18F4N2O2 — CID 120605051

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide
SMILESNCc1cc(NC(=O)CCCOc2ccccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F4N2O2/c19-15-4-1-2-5-16(15)26-7-3-6-17(25)24-14-9-12(11-23)8-13(10-14)18(20,21)22/h1-2,4-5,8-10H,3,6-7,11,23H2,(H,24,25)
InChIKeyJDIVWULXHSFJHE-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.10
Rot. Bonds7

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide (PubChem CID 120605051) has the molecular formula C18H18F4N2O2 and a molecular weight of 370.35 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide
PubChem CID120605051
Molecular FormulaC18H18F4N2O2
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide
SMILESNCc1cc(NC(=O)CCCOc2ccccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F4N2O2/c19-15-4-1-2-5-16(15)26-7-3-6-17(25)24-14-9-12(11-23)8-13(10-14)18(20,21)22/h1-2,4-5,8-10H,3,6-7,11,23H2,(H,24,25)
InChIKeyJDIVWULXHSFJHE-UHFFFAOYSA-N
XLogP4.10
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 120605235
2-chloro-4-[4-(2-fluorophenoxy)butanoylamino]benzamide
CID 47068143
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 120605363
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide
CID 120605377
3-(2-fluorophenoxy)-N-(4-fluorophenyl)propanamide
CID 47097682
4-[4-(2-fluorophenoxy)butanoylamino]-N-methylbenzamide
CID 60549875
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-ethoxyphenoxy)acetamide;hydrochloride
CID 120605110
N-[3,5-bis(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 108795497
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylanilino)acetamide
CID 120604571
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 120604898

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide (CID 120605051) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide is NCc1cc(NC(=O)CCCOc2ccccc2F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide?
The InChIKey is JDIVWULXHSFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O2/c19-15-4-1-2-5-16(15)26-7-3-6-17(25)24-14-9-12(11-23)8-13(10-14)18(20,21)22/h1-2,4-5,8-10H,3,6-7,11,23H2,(H,24,25).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide has a molecular weight of 370.35 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide is sourced from PubChem (CID 120605051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).