N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine

C25H33F2NO — CID 23502704

IUPACN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine
SMILESCc1cccc(C)c1C(CNC1CCCCC1)OCCCc1c(F)cccc1F
InChIInChI=1S/C25H33F2NO/c1-18-9-6-10-19(2)25(18)24(17-28-20-11-4-3-5-12-20)29-16-8-13-21-22(26)14-7-15-23(21)27/h6-7,9-10,14-15,20,24,28H,3-5,8,11-13,16-17H2,1-2H3
InChIKeyFHICOSFYRBCXQF-UHFFFAOYSA-N
MW401.54 g/mol
LogP6.19
Rot. Bonds9

About N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine

N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine (PubChem CID 23502704) has the molecular formula C25H33F2NO and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine
PubChem CID23502704
Molecular FormulaC25H33F2NO
Molecular Weight401.54 g/mol
Exact Mass401.25
IUPAC NameN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine
SMILESCc1cccc(C)c1C(CNC1CCCCC1)OCCCc1c(F)cccc1F
InChIInChI=1S/C25H33F2NO/c1-18-9-6-10-19(2)25(18)24(17-28-20-11-4-3-5-12-20)29-16-8-13-21-22(26)14-7-15-23(21)27/h6-7,9-10,14-15,20,24,28H,3-5,8,11-13,16-17H2,1-2H3
InChIKeyFHICOSFYRBCXQF-UHFFFAOYSA-N
XLogP6.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 56.19
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-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine?
The IUPAC name of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine (CID 23502704) is N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine?
The canonical SMILES for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine is Cc1cccc(C)c1C(CNC1CCCCC1)OCCCc1c(F)cccc1F.
What is the InChIKey of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine?
The InChIKey is FHICOSFYRBCXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2NO/c1-18-9-6-10-19(2)25(18)24(17-28-20-11-4-3-5-12-20)29-16-8-13-21-22(26)14-7-15-23(21)27/h6-7,9-10,14-15,20,24,28H,3-5,8,11-13,16-17H2,1-2H3.
What are the key properties of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine?
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine has a molecular weight of 401.54 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine is sourced from PubChem (CID 23502704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).