1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

C15H22BrF2NO — CID 106273662

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NO/c1-10(2)9-19-7-6-15(3,20)8-11-13(17)5-4-12(16)14(11)18/h4-5,10,19-20H,6-9H2,1-3H3
InChIKeyPXNXFJFXQBEWQD-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.66
Rot. Bonds7

About 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (PubChem CID 106273662) has the molecular formula C15H22BrF2NO and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
PubChem CID106273662
Molecular FormulaC15H22BrF2NO
Molecular Weight350.25 g/mol
Exact Mass349.09
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NO/c1-10(2)9-19-7-6-15(3,20)8-11-13(17)5-4-12(16)14(11)18/h4-5,10,19-20H,6-9H2,1-3H3
InChIKeyPXNXFJFXQBEWQD-UHFFFAOYSA-N
XLogP3.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
1-(3-bromo-2,6-difluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 106273667
3-(3-bromo-2,6-difluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 106943534
1-(2,4-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001676
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-2-methylpropan-2-ol
CID 106265143
1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66002474
1-(3-fluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66000874
2-methyl-4-(2-methylpropylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 66002862
1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001084
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 106273338
1-(3-bromo-2,6-difluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 106265089

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (CID 106273662) is 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is CC(C)CNCCC(C)(O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The InChIKey is PXNXFJFXQBEWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NO/c1-10(2)9-19-7-6-15(3,20)8-11-13(17)5-4-12(16)14(11)18/h4-5,10,19-20H,6-9H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol has a molecular weight of 350.25 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is sourced from PubChem (CID 106273662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).