5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol

C14H21BrFNO — CID 111467997

IUPAC5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-10(18)7-14(2,3)9-17-8-11-4-5-12(15)6-13(11)16/h4-6,10,17-18H,7-9H2,1-3H3
InChIKeyRTMORUFFUCQLPL-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.47
Rot. Bonds6

About 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol

5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol (PubChem CID 111467997) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
PubChem CID111467997
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-10(18)7-14(2,3)9-17-8-11-4-5-12(15)6-13(11)16/h4-6,10,17-18H,7-9H2,1-3H3
InChIKeyRTMORUFFUCQLPL-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-fluoro-2-methylphenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111468002
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 114164302
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
4,4-dimethyl-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-ol
CID 111468025
1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
3-[(4-bromo-2-fluorophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103911918
3-(4-bromo-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 62726356
6-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene
CID 64718322

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol (CID 111467997) is 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol is CC(O)CC(C)(C)CNCc1ccc(Br)cc1F.
What is the InChIKey of 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The InChIKey is RTMORUFFUCQLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-10(18)7-14(2,3)9-17-8-11-4-5-12(15)6-13(11)16/h4-6,10,17-18H,7-9H2,1-3H3.
What are the key properties of 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol?
5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol has a molecular weight of 318.23 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 111467997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).