1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine

C21H22F5NO2 — CID 130203622

IUPAC1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine
SMILESCCC(N)C1CCC(c2cc(F)c(OCc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C21H22F5NO2/c1-2-18(27)12-3-4-19(28-10-12)13-7-16(24)21(17(25)8-13)29-9-11-5-14(22)20(26)15(23)6-11/h5-8,12,18-19H,2-4,9-10,27H2,1H3
InChIKeyJRUMMRFPRZZJFQ-UHFFFAOYSA-N
MW415.40 g/mol
LogP5.17
Rot. Bonds6

About 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine

1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine (PubChem CID 130203622) has the molecular formula C21H22F5NO2 and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine
PubChem CID130203622
Molecular FormulaC21H22F5NO2
Molecular Weight415.40 g/mol
Exact Mass415.16
IUPAC Name1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine
SMILESCCC(N)C1CCC(c2cc(F)c(OCc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C21H22F5NO2/c1-2-18(27)12-3-4-19(28-10-12)13-7-16(24)21(17(25)8-13)29-9-11-5-14(22)20(26)15(23)6-11/h5-8,12,18-19H,2-4,9-10,27H2,1H3
InChIKeyJRUMMRFPRZZJFQ-UHFFFAOYSA-N
XLogP5.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine?
The IUPAC name of 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine (CID 130203622) is 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine.
What is the SMILES notation for 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine?
The canonical SMILES for 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine is CCC(N)C1CCC(c2cc(F)c(OCc3cc(F)c(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine?
The InChIKey is JRUMMRFPRZZJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5NO2/c1-2-18(27)12-3-4-19(28-10-12)13-7-16(24)21(17(25)8-13)29-9-11-5-14(22)20(26)15(23)6-11/h5-8,12,18-19H,2-4,9-10,27H2,1H3.
What are the key properties of 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine?
1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine has a molecular weight of 415.40 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine is sourced from PubChem (CID 130203622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).