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

C28H28F5NO — CID 130203732

IUPAC1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine
SMILESCCC(N)c1cc(F)c(OCC2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)c(F)c1
InChIInChI=1S/C28H28F5NO/c1-2-26(34)21-13-24(31)28(25(32)14-21)35-15-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-22(29)27(33)23(30)12-20/h7-14,16-17,26H,2-6,15,34H2,1H3
InChIKeyYDYPIYNEQKDMEI-UHFFFAOYSA-N
MW489.53 g/mol
LogP7.81
Rot. Bonds7

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

1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine (PubChem CID 130203732) has the molecular formula C28H28F5NO and a molecular weight of 489.53 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine
PubChem CID130203732
Molecular FormulaC28H28F5NO
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine
SMILESCCC(N)c1cc(F)c(OCC2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)c(F)c1
InChIInChI=1S/C28H28F5NO/c1-2-26(34)21-13-24(31)28(25(32)14-21)35-15-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-22(29)27(33)23(30)12-20/h7-14,16-17,26H,2-6,15,34H2,1H3
InChIKeyYDYPIYNEQKDMEI-UHFFFAOYSA-N
XLogP7.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine with MolForge

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Related Compounds

1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine
CID 130203765
5-[4-[(2,6-difluorophenoxy)methyl]cyclohexyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 134560861
5-[4-[4-(2-cyclopentylethyl)cyclohexyl]phenyl]-1,2,3-trifluorobenzene
CID 67685950
1,2,3-trifluoro-5-[4-[4-(fluoromethyl)cyclohexyl]phenyl]benzene
CID 59938749
5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene
CID 130191421
1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene
CID 130191423
5-[4-[4-(cyclopentylmethyl)cyclohexyl]phenyl]-1,2,3-trifluorobenzene
CID 67686334
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene
CID 130191401
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
CID 162030737
CID 162030737
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
CID 134222832

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine?
The IUPAC name of 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine (CID 130203732) is 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine?
The canonical SMILES for 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine is CCC(N)c1cc(F)c(OCC2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine?
The InChIKey is YDYPIYNEQKDMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5NO/c1-2-26(34)21-13-24(31)28(25(32)14-21)35-15-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-22(29)27(33)23(30)12-20/h7-14,16-17,26H,2-6,15,34H2,1H3.
What are the key properties of 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine?
1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine has a molecular weight of 489.53 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine is sourced from PubChem (CID 130203732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).