3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol

C14H21BrFNO — CID 103949915

IUPAC3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-14(2,3)13(6-7-18)17-9-10-4-5-11(15)8-12(10)16/h4-5,8,13,17-18H,6-7,9H2,1-3H3
InChIKeyZXOYOWZVQOXBGU-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.47
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol

3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 103949915) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
PubChem CID103949915
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-14(2,3)13(6-7-18)17-9-10-4-5-11(15)8-12(10)16/h4-5,8,13,17-18H,6-7,9H2,1-3H3
InChIKeyZXOYOWZVQOXBGU-UHFFFAOYSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

3-[(5-bromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949899
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
CID 114176827
4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 104919134
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethyl-1-phenylpropan-1-amine
CID 43693292
3-[(4-bromo-2-fluorophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103911918
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
CID 51863621
4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 103949898
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354143
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349099
3-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentan-1-ol
CID 103768781

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol (CID 103949915) is 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)NCc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is ZXOYOWZVQOXBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,3)13(6-7-18)17-9-10-4-5-11(15)8-12(10)16/h4-5,8,13,17-18H,6-7,9H2,1-3H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol?
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 318.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 103949915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).