3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol

C12H17BrFNO — CID 115866772

IUPAC3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)NCc1cc(F)ccc1Br
InChIInChI=1S/C12H17BrFNO/c1-8(16)12(2,3)15-7-9-6-10(14)4-5-11(9)13/h4-6,8,15-16H,7H2,1-3H3
InChIKeyVRDQZGCPLFZPST-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.84
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol

3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol (PubChem CID 115866772) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol
PubChem CID115866772
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)NCc1cc(F)ccc1Br
InChIInChI=1S/C12H17BrFNO/c1-8(16)12(2,3)15-7-9-6-10(14)4-5-11(9)13/h4-6,8,15-16H,7H2,1-3H3
InChIKeyVRDQZGCPLFZPST-UHFFFAOYSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol
CID 115866691
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
3-[(2-bromo-5-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 65036447
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
4-[1-[(2-bromo-5-fluorophenyl)methylamino]ethyl]phenol
CID 54902136

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol (CID 115866772) is 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol is CC(O)C(C)(C)NCc1cc(F)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol?
The InChIKey is VRDQZGCPLFZPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-8(16)12(2,3)15-7-9-6-10(14)4-5-11(9)13/h4-6,8,15-16H,7H2,1-3H3.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol?
3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol has a molecular weight of 290.18 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 115866772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).