N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine

C16H22F3NO — CID 2198979

IUPACN-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine
SMILESFC(F)(F)c1cccc(OCCCCNC2CCCC2)c1
InChIInChI=1S/C16H22F3NO/c17-16(18,19)13-6-5-9-15(12-13)21-11-4-3-10-20-14-7-1-2-8-14/h5-6,9,12,14,20H,1-4,7-8,10-11H2
InChIKeyYFJGYOGZXJUCCI-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.40
Rot. Bonds7

About N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine

N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine (PubChem CID 2198979) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine
PubChem CID2198979
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine
SMILESFC(F)(F)c1cccc(OCCCCNC2CCCC2)c1
InChIInChI=1S/C16H22F3NO/c17-16(18,19)13-6-5-9-15(12-13)21-11-4-3-10-20-14-7-1-2-8-14/h5-6,9,12,14,20H,1-4,7-8,10-11H2
InChIKeyYFJGYOGZXJUCCI-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 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 ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine?
The IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine (CID 2198979) is N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine?
The canonical SMILES for N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine is FC(F)(F)c1cccc(OCCCCNC2CCCC2)c1.
What is the InChIKey of N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine?
The InChIKey is YFJGYOGZXJUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c17-16(18,19)13-6-5-9-15(12-13)21-11-4-3-10-20-14-7-1-2-8-14/h5-6,9,12,14,20H,1-4,7-8,10-11H2.
What are the key properties of N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine?
N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine has a molecular weight of 301.35 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentanamine is sourced from PubChem (CID 2198979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).