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

C12H17BrFNO — CID 81002997

IUPAC4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(CCO)CNCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO/c1-9(4-5-16)7-15-8-10-2-3-11(13)12(14)6-10/h2-3,6,9,15-16H,4-5,7-8H2,1H3
InChIKeySNTJCHQEWPVRAH-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.70
Rot. Bonds6

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

4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 81002997) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID81002997
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(CCO)CNCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO/c1-9(4-5-16)7-15-8-10-2-3-11(13)12(14)6-10/h2-3,6,9,15-16H,4-5,7-8H2,1H3
InChIKeySNTJCHQEWPVRAH-UHFFFAOYSA-N
XLogP2.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 103581768
3-[(4-bromo-3-fluorophenyl)methylamino]butan-1-ol
CID 81002994
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 81436285
4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol
CID 66090122
1-[(4-bromo-3-fluorophenyl)methylamino]-3-ethylpentan-2-ol
CID 103773684
1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81002469
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103773727
4-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 66090620
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
4-[(3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089910
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137
2-bromo-4-[(2-methylpentylamino)methyl]phenol
CID 115908134

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol (CID 81002997) is 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol is CC(CCO)CNCc1ccc(Br)c(F)c1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is SNTJCHQEWPVRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-9(4-5-16)7-15-8-10-2-3-11(13)12(14)6-10/h2-3,6,9,15-16H,4-5,7-8H2,1H3.
What are the key properties of 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 290.18 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 81002997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).