1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine

C16H22F3NO — CID 114476313

IUPAC1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESC=C(C)CCOc1ccc(CC(N)CC)cc1C(F)(F)F
InChIInChI=1S/C16H22F3NO/c1-4-13(20)9-12-5-6-15(21-8-7-11(2)3)14(10-12)16(17,18)19/h5-6,10,13H,2,4,7-9,20H2,1,3H3
InChIKeyHCPCJIAWHMPZIR-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.33
Rot. Bonds7

About 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine

1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 114476313) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID114476313
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESC=C(C)CCOc1ccc(CC(N)CC)cc1C(F)(F)F
InChIInChI=1S/C16H22F3NO/c1-4-13(20)9-12-5-6-15(21-8-7-11(2)3)14(10-12)16(17,18)19/h5-6,10,13H,2,4,7-9,20H2,1,3H3
InChIKeyHCPCJIAWHMPZIR-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 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 ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320471
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170890489
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320732
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
3-[5-(2-aminobutyl)-2-methoxyphenoxy]propanamide
CID 60907156
methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
CID 107693330
3-[4-(2-aminobutyl)-2-fluorophenoxy]-N-propan-2-ylpropanamide
CID 107693264

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine (CID 114476313) is 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine is C=C(C)CCOc1ccc(CC(N)CC)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is HCPCJIAWHMPZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-4-13(20)9-12-5-6-15(21-8-7-11(2)3)14(10-12)16(17,18)19/h5-6,10,13H,2,4,7-9,20H2,1,3H3.
What are the key properties of 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 301.35 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 114476313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).