4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C15H16BrClFN3O — CID 66894486

IUPAC4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESOC(CCc1ccc(F)c(Br)c1)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C15H16BrClFN3O/c16-12-7-11(1-2-13(12)18)3-4-15(22,14(17)5-6-14)8-21-10-19-9-20-21/h1-2,7,9-10,22H,3-6,8H2
InChIKeyXHPZYIUGEFSFOO-UHFFFAOYSA-N
MW388.67 g/mol
LogP3.32
Rot. Bonds6

About 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 66894486) has the molecular formula C15H16BrClFN3O and a molecular weight of 388.67 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID66894486
Molecular FormulaC15H16BrClFN3O
Molecular Weight388.67 g/mol
Exact Mass387.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESOC(CCc1ccc(F)c(Br)c1)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C15H16BrClFN3O/c16-12-7-11(1-2-13(12)18)3-4-15(22,14(17)5-6-14)8-21-10-19-9-20-21/h1-2,7,9-10,22H,3-6,8H2
InChIKeyXHPZYIUGEFSFOO-UHFFFAOYSA-N
XLogP3.32
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 15022048
2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71112964
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol
CID 124927499
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94184107
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
1-(4-chlorophenyl)-1-[1-(hydroxymethyl)cyclopropyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14994823
2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 71112963
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 66894486) is 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is OC(CCc1ccc(F)c(Br)c1)(Cn1cncn1)C1(Cl)CC1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is XHPZYIUGEFSFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClFN3O/c16-12-7-11(1-2-13(12)18)3-4-15(22,14(17)5-6-14)8-21-10-19-9-20-21/h1-2,7,9-10,22H,3-6,8H2.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 388.67 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 66894486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).