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

C16H22F3NO — CID 65334774

IUPACN-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccccc1C(F)(F)F)C1CCOCC1
InChIInChI=1S/C16H22F3NO/c1-2-9-20-15(12-7-10-21-11-8-12)13-5-3-4-6-14(13)16(17,18)19/h3-6,12,15,20H,2,7-11H2,1H3
InChIKeyFHJCZRNRLUZHDW-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.17
Rot. Bonds5

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

N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 65334774) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID65334774
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccccc1C(F)(F)F)C1CCOCC1
InChIInChI=1S/C16H22F3NO/c1-2-9-20-15(12-7-10-21-11-8-12)13-5-3-4-6-14(13)16(17,18)19/h3-6,12,15,20H,2,7-11H2,1H3
InChIKeyFHJCZRNRLUZHDW-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyclobutyl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 64986702
N-[cyclopentyl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63413337
N-[(2-methylcyclopropyl)-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65420429
N-[cyclobutyl-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 64986342
N-[oxan-4-yl-(2-propoxyphenyl)methyl]propan-1-amine
CID 104660281
N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855854
N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855832
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[oxan-4-yl(quinolin-4-yl)methyl]propan-1-amine
CID 105147197
N-[(2,3-dimethoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 105147214
3-cyclopropyl-N-propyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 104994854
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
CID 102754281

Frequently Asked Questions

What is the IUPAC name of N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 65334774) is N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNC(c1ccccc1C(F)(F)F)C1CCOCC1.
What is the InChIKey of N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is FHJCZRNRLUZHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-2-9-20-15(12-7-10-21-11-8-12)13-5-3-4-6-14(13)16(17,18)19/h3-6,12,15,20H,2,7-11H2,1H3.
What are the key properties of N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 301.35 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 65334774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).