3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol

C12H17BrFNO — CID 115702691

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)(CCO)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO/c1-12(2,5-6-16)15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyXDQQTJYTMGNDQF-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.84
Rot. Bonds5

About 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol

3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 115702691) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID115702691
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)(CCO)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO/c1-12(2,5-6-16)15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyXDQQTJYTMGNDQF-UHFFFAOYSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 111469040
3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol
CID 111469072
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
CID 79672182
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81436932
N-[(4-bromo-3-fluorophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 103773729
3-methyl-3-(naphthalen-2-ylmethylamino)butan-1-ol
CID 111469119
2-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]ethanol
CID 81002416
3-[(4-bromo-3-fluorophenyl)methylamino]butan-1-ol
CID 81002994
1-[(4-bromo-3-fluorophenyl)methylamino]-2-methylpentan-2-ol
CID 103773692
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
3-methyl-3-[(4-propylphenyl)methylamino]butan-1-ol
CID 115134045

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol (CID 115702691) is 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol is CC(C)(CCO)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is XDQQTJYTMGNDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-12(2,5-6-16)15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3.
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 290.18 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 115702691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).