4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol

C14H21BrFNO — CID 103787544

IUPAC4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
SMILESCC(NCC(C)(C)CCO)c1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO/c1-10(17-9-14(2,3)6-7-18)12-5-4-11(16)8-13(12)15/h4-5,8,10,17-18H,6-7,9H2,1-3H3
InChIKeyCKPGBFIRRPVAMF-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.65
Rot. Bonds6

About 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol

4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol (PubChem CID 103787544) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
PubChem CID103787544
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
SMILESCC(NCC(C)(C)CCO)c1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO/c1-10(17-9-14(2,3)6-7-18)12-5-4-11(16)8-13(12)15/h4-5,8,10,17-18H,6-7,9H2,1-3H3
InChIKeyCKPGBFIRRPVAMF-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

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Related Compounds

5-[1-(2-bromo-4-fluorophenyl)ethylamino]-4,4-dimethylpentan-1-ol
CID 103898959
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 103787855
3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 115722179
(2R)-2-[1-(2-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103778517
N-[1-[1-(2-bromo-4-fluorophenyl)ethylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 103902045
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-tert-butylacetamide
CID 103776829
4-[1-(2,3-difluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103924841
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-2-methylbutan-1-ol
CID 113261992
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
CID 103917117
2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol
CID 106143682

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol (CID 103787544) is 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol is CC(NCC(C)(C)CCO)c1ccc(F)cc1Br.
What is the InChIKey of 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is CKPGBFIRRPVAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-10(17-9-14(2,3)6-7-18)12-5-4-11(16)8-13(12)15/h4-5,8,10,17-18H,6-7,9H2,1-3H3.
What are the key properties of 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol?
4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 318.23 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 103787544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).