4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine

C14H18F3NO — CID 65164140

IUPAC4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine
SMILESNC(CCCC1CCCO1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H18F3NO/c15-11-7-9(8-12(16)14(11)17)13(18)5-1-3-10-4-2-6-19-10/h7-8,10,13H,1-6,18H2
InChIKeyLZKVRQUQHKUAKP-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.45
Rot. Bonds5

About 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine

4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine (PubChem CID 65164140) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine
PubChem CID65164140
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine
SMILESNC(CCCC1CCCO1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H18F3NO/c15-11-7-9(8-12(16)14(11)17)13(18)5-1-3-10-4-2-6-19-10/h7-8,10,13H,1-6,18H2
InChIKeyLZKVRQUQHKUAKP-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-fluorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 107993675
1-(4-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65166872
1-(4-tert-butylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993395
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine
CID 107291454
N-ethyl-3-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 65164240
1-[3-(difluoromethoxy)phenyl]-4-(oxolan-2-yl)butan-1-amine
CID 104993455
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167177
1-(4-chloro-3-fluorophenyl)-4-(oxolan-2-yl)butan-1-ol
CID 65161658
1,1-difluoro-5-(oxolan-2-yl)pentan-2-amine
CID 103516724
1-(5-bromofuran-2-yl)-4-(oxolan-2-yl)butan-1-amine
CID 104993311
1-(5-methylfuran-2-yl)-4-(oxolan-2-yl)butan-1-amine
CID 104993129
1-(2-methylsulfanylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993443

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine?
The IUPAC name of 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine (CID 65164140) is 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine?
The canonical SMILES for 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine is NC(CCCC1CCCO1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine?
The InChIKey is LZKVRQUQHKUAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c15-11-7-9(8-12(16)14(11)17)13(18)5-1-3-10-4-2-6-19-10/h7-8,10,13H,1-6,18H2.
What are the key properties of 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine?
4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine has a molecular weight of 273.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 65164140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).