N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine

C15H22F3NO — CID 82792663

IUPACN-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(COCCCC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO/c1-12(2)19-10-13-4-6-14(7-5-13)11-20-9-3-8-15(16,17)18/h4-7,12,19H,3,8-11H2,1-2H3
InChIKeyANPBUIUSVJPREY-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.04
Rot. Bonds8

About N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine

N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine (PubChem CID 82792663) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine
PubChem CID82792663
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(COCCCC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO/c1-12(2)19-10-13-4-6-14(7-5-13)11-20-9-3-8-15(16,17)18/h4-7,12,19H,3,8-11H2,1-2H3
InChIKeyANPBUIUSVJPREY-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-methoxypropoxymethyl)phenyl]methyl]propan-2-amine
CID 62441668
N-[[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]methyl]propan-2-amine
CID 104566770
N-[[4-[2-(dimethylamino)ethoxymethyl]phenyl]methyl]propan-2-amine
CID 62459122
1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene
CID 54310842
N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 82788437
N-[[3-(3-methoxypropoxymethyl)phenyl]methyl]propan-2-amine
CID 62442424
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614952
N-[[2-methyl-5-(3,3,3-trifluoropropoxymethyl)furan-3-yl]methyl]propan-2-amine
CID 82957504
2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline
CID 82788543
N-[[5-(4,4,4-trifluorobutoxy)pyrazin-2-yl]methyl]propan-2-amine
CID 107382383
4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227851
N-[[4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62426089

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine (CID 82792663) is N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(COCCCC(F)(F)F)cc1.
What is the InChIKey of N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine?
The InChIKey is ANPBUIUSVJPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-12(2)19-10-13-4-6-14(7-5-13)11-20-9-3-8-15(16,17)18/h4-7,12,19H,3,8-11H2,1-2H3.
What are the key properties of N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine?
N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 82792663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).