5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol

C13H18F3NO — CID 166147556

IUPAC5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol
SMILESCC(N)c1cccc(C(F)(F)CCCCO)c1F
InChIInChI=1S/C13H18F3NO/c1-9(17)10-5-4-6-11(12(10)14)13(15,16)7-2-3-8-18/h4-6,9,18H,2-3,7-8,17H2,1H3
InChIKeyMLGQEKXSCCRPME-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.10
Rot. Bonds6

About 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol

5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol (PubChem CID 166147556) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol.

Molecular Properties

Compound Name5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol
PubChem CID166147556
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol
SMILESCC(N)c1cccc(C(F)(F)CCCCO)c1F
InChIInChI=1S/C13H18F3NO/c1-9(17)10-5-4-6-11(12(10)14)13(15,16)7-2-3-8-18/h4-6,9,18H,2-3,7-8,17H2,1H3
InChIKeyMLGQEKXSCCRPME-UHFFFAOYSA-N
XLogP3.10
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.10
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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Related Compounds

2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 138750754
(4R)-5-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5,5-difluoro-4-methylpentan-1-ol
CID 155479457
1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride
CID 166147481
1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine
CID 170776064
CID 166073038
CID 166073038
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
CID 171227373
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171227374
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol?
The IUPAC name of 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol (CID 166147556) is 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol.
What is the SMILES notation for 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol?
The canonical SMILES for 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol is CC(N)c1cccc(C(F)(F)CCCCO)c1F.
What is the InChIKey of 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol?
The InChIKey is MLGQEKXSCCRPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9(17)10-5-4-6-11(12(10)14)13(15,16)7-2-3-8-18/h4-6,9,18H,2-3,7-8,17H2,1H3.
What are the key properties of 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol?
5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol has a molecular weight of 261.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol is sourced from PubChem (CID 166147556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).