3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine

C16H22F3NO — CID 115855107

IUPAC3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCCNC(CCC1CCCO1)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H22F3NO/c1-2-9-20-14(8-5-11-4-3-10-21-11)12-6-7-13(17)16(19)15(12)18/h6-7,11,14,20H,2-5,8-10H2,1H3
InChIKeyKNQNAPWKPAZFDA-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.10
Rot. Bonds7

About 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine

3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine (PubChem CID 115855107) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
PubChem CID115855107
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCCNC(CCC1CCCO1)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H22F3NO/c1-2-9-20-14(8-5-11-4-3-10-21-11)12-6-7-13(17)16(19)15(12)18/h6-7,11,14,20H,2-5,8-10H2,1H3
InChIKeyKNQNAPWKPAZFDA-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.10
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-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156287
1-(2,4-dichlorophenyl)-3-(oxan-2-yl)-N-propylpropan-1-amine
CID 63952139
1-(5-chloro-2-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 104546060
1-(2,5-dichlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993435
1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 107993677
1-(furan-2-yl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156343
1-(3,4-dimethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156280
1-(3,5-dichlorophenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 104993774
1-(5-methylfuran-2-yl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156495
1-(3,6-dimethylpyridazin-4-yl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 105156981
N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 79411869
3-(oxolan-2-yl)-N-propyl-1-(4-propylphenyl)propan-1-amine
CID 65156384

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The IUPAC name of 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine (CID 115855107) is 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The canonical SMILES for 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine is CCCNC(CCC1CCCO1)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The InChIKey is KNQNAPWKPAZFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-2-9-20-14(8-5-11-4-3-10-21-11)12-6-7-13(17)16(19)15(12)18/h6-7,11,14,20H,2-5,8-10H2,1H3.
What are the key properties of 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine has a molecular weight of 301.35 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 115855107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).