N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine

C16H22F3NO — CID 102754281

IUPACN-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1C)C1CCOC1
InChIInChI=1S/C16H22F3NO/c1-3-7-20-15(12-6-8-21-10-12)14-5-4-13(9-11(14)2)16(17,18)19/h4-5,9,12,15,20H,3,6-8,10H2,1-2H3
InChIKeyZISFGJOQOHHKLA-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.09
Rot. Bonds5

About N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine

N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine (PubChem CID 102754281) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
PubChem CID102754281
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1C)C1CCOC1
InChIInChI=1S/C16H22F3NO/c1-3-7-20-15(12-6-8-21-10-12)14-5-4-13(9-11(14)2)16(17,18)19/h4-5,9,12,15,20H,3,6-8,10H2,1-2H3
InChIKeyZISFGJOQOHHKLA-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 102758696
N-[(2,6-difluoro-3-methylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 82822964
N-[(5-fluoro-2-methylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 65333512
N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65334774
N-[(4-methoxy-2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276557
N-[(3-methoxy-4-methylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 115856489
N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 114032806
N-[oxolan-3-yl-[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115856447
N-[3-bicyclo[3.1.0]hexanyl-[2-methyl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102758303
N-[(2,3-dichlorophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330313
N-[(2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 63563797
2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
CID 102757971

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine (CID 102754281) is N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(C(F)(F)F)cc1C)C1CCOC1.
What is the InChIKey of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine?
The InChIKey is ZISFGJOQOHHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-3-7-20-15(12-6-8-21-10-12)14-5-4-13(9-11(14)2)16(17,18)19/h4-5,9,12,15,20H,3,6-8,10H2,1-2H3.
What are the key properties of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine?
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine has a molecular weight of 301.35 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 102754281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).