1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine

C14H18F3NO — CID 70538287

IUPAC1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine
SMILESCCCC(N)(Oc1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C14H18F3NO/c1-2-9-13(18,10-3-4-10)19-12-7-5-11(6-8-12)14(15,16)17/h5-8,10H,2-4,9,18H2,1H3
InChIKeyPMNNLTGYJXKKJC-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.95
Rot. Bonds5

About 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine

1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine (PubChem CID 70538287) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine.

Molecular Properties

Compound Name1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine
PubChem CID70538287
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine
SMILESCCCC(N)(Oc1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C14H18F3NO/c1-2-9-13(18,10-3-4-10)19-12-7-5-11(6-8-12)14(15,16)17/h5-8,10H,2-4,9,18H2,1H3
InChIKeyPMNNLTGYJXKKJC-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine?
The IUPAC name of 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine (CID 70538287) is 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine.
What is the SMILES notation for 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine?
The canonical SMILES for 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine is CCCC(N)(Oc1ccc(C(F)(F)F)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine?
The InChIKey is PMNNLTGYJXKKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-2-9-13(18,10-3-4-10)19-12-7-5-11(6-8-12)14(15,16)17/h5-8,10H,2-4,9,18H2,1H3.
What are the key properties of 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine?
1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine has a molecular weight of 273.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[4-(trifluoromethyl)phenoxy]butan-1-amine is sourced from PubChem (CID 70538287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).