4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine

C18H25F5N2 — CID 53324154

IUPAC4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
SMILESN[C@H](Cc1cc(F)ccc1F)C1CCC(NCCCC(F)(F)F)CC1
InChIInChI=1S/C18H25F5N2/c19-14-4-7-16(20)13(10-14)11-17(24)12-2-5-15(6-3-12)25-9-1-8-18(21,22)23/h4,7,10,12,15,17,25H,1-3,5-6,8-9,11,24H2/t12?,15?,17-/m1/s1
InChIKeyKZDLVPSWMDBGSX-MWHAMWOXSA-N
MW364.40 g/mol
LogP4.33
Rot. Bonds7

About 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine

4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine (PubChem CID 53324154) has the molecular formula C18H25F5N2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
PubChem CID53324154
Molecular FormulaC18H25F5N2
Molecular Weight364.40 g/mol
Exact Mass364.19
IUPAC Name4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
SMILESN[C@H](Cc1cc(F)ccc1F)C1CCC(NCCCC(F)(F)F)CC1
InChIInChI=1S/C18H25F5N2/c19-14-4-7-16(20)13(10-14)11-17(24)12-2-5-15(6-3-12)25-9-1-8-18(21,22)23/h4,7,10,12,15,17,25H,1-3,5-6,8-9,11,24H2/t12?,15?,17-/m1/s1
InChIKeyKZDLVPSWMDBGSX-MWHAMWOXSA-N
XLogP4.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
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 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine?
The IUPAC name of 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine (CID 53324154) is 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine?
The canonical SMILES for 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine is N[C@H](Cc1cc(F)ccc1F)C1CCC(NCCCC(F)(F)F)CC1.
What is the InChIKey of 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine?
The InChIKey is KZDLVPSWMDBGSX-MWHAMWOXSA-N. The full InChI is InChI=1S/C18H25F5N2/c19-14-4-7-16(20)13(10-14)11-17(24)12-2-5-15(6-3-12)25-9-1-8-18(21,22)23/h4,7,10,12,15,17,25H,1-3,5-6,8-9,11,24H2/t12?,15?,17-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine?
4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine has a molecular weight of 364.40 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine is sourced from PubChem (CID 53324154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).