5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol

C14H21BrFNO — CID 102613092

IUPAC5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNC(C)c1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-10(9-18)4-3-7-17-11(2)13-6-5-12(15)8-14(13)16/h5-6,8,10-11,17-18H,3-4,7,9H2,1-2H3
InChIKeyRIEPMXNHEZTPIY-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.65
Rot. Bonds7

About 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol

5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol (PubChem CID 102613092) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
PubChem CID102613092
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNC(C)c1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-10(9-18)4-3-7-17-11(2)13-6-5-12(15)8-14(13)16/h5-6,8,10-11,17-18H,3-4,7,9H2,1-2H3
InChIKeyRIEPMXNHEZTPIY-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.65
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

N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
CID 82963535
4-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-ol
CID 82964342
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496
N-[1-(4-bromo-2-fluorophenyl)ethyl]decan-1-amine
CID 82963081
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine
CID 102613420
4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 104919371
N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82964773
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propane-1,2-diol
CID 82963254
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 82963086
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963032
(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 99577329
5-[1-(2,6-difluorophenyl)ethylamino]-2-methylpentan-1-ol
CID 103905568

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol?
The IUPAC name of 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol (CID 102613092) is 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol is CC(CO)CCCNC(C)c1ccc(Br)cc1F.
What is the InChIKey of 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol?
The InChIKey is RIEPMXNHEZTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-10(9-18)4-3-7-17-11(2)13-6-5-12(15)8-14(13)16/h5-6,8,10-11,17-18H,3-4,7,9H2,1-2H3.
What are the key properties of 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol?
5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol has a molecular weight of 318.23 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol is sourced from PubChem (CID 102613092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).