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

C14H19F4NO — CID 81114854

IUPAC1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCCCF)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F4NO/c1-2-11(19)8-10-4-5-13(20-7-3-6-15)12(9-10)14(16,17)18/h4-5,9,11H,2-3,6-8,19H2,1H3
InChIKeyBWWDZQZQOPINOE-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.72
Rot. Bonds7

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

1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 81114854) has the molecular formula C14H19F4NO and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID81114854
Molecular FormulaC14H19F4NO
Molecular Weight293.30 g/mol
Exact Mass293.14
IUPAC Name1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCCCF)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F4NO/c1-2-11(19)8-10-4-5-13(20-7-3-6-15)12(9-10)14(16,17)18/h4-5,9,11H,2-3,6-8,19H2,1H3
InChIKeyBWWDZQZQOPINOE-UHFFFAOYSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.72
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

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
1-[4-(3-fluoropropoxy)-3-methoxyphenyl]butan-2-amine
CID 81114497
1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 114476313
1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320471
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 81107133
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 65175971

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine (CID 81114854) is 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCCCF)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is BWWDZQZQOPINOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4NO/c1-2-11(19)8-10-4-5-13(20-7-3-6-15)12(9-10)14(16,17)18/h4-5,9,11H,2-3,6-8,19H2,1H3.
What are the key properties of 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 293.30 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 81114854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).