2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol

C16H12Br3ClO — CID 90920518

IUPAC2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol
SMILESOC1(c2ccc(Cc3cc(Br)ccc3Cl)cc2)CC1(Br)Br
InChIInChI=1S/C16H12Br3ClO/c17-13-5-6-14(20)11(8-13)7-10-1-3-12(4-2-10)15(21)9-16(15,18)19/h1-6,8,21H,7,9H2
InChIKeySEDCKRXXOHPNPN-UHFFFAOYSA-N
MW495.44 g/mol
LogP5.77
Rot. Bonds3

About 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol

2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol (PubChem CID 90920518) has the molecular formula C16H12Br3ClO and a molecular weight of 495.44 g/mol. Its IUPAC name is 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol.

Molecular Properties

Compound Name2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol
PubChem CID90920518
Molecular FormulaC16H12Br3ClO
Molecular Weight495.44 g/mol
Exact Mass491.81
IUPAC Name2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol
SMILESOC1(c2ccc(Cc3cc(Br)ccc3Cl)cc2)CC1(Br)Br
InChIInChI=1S/C16H12Br3ClO/c17-13-5-6-14(20)11(8-13)7-10-1-3-12(4-2-10)15(21)9-16(15,18)19/h1-6,8,21H,7,9H2
InChIKeySEDCKRXXOHPNPN-UHFFFAOYSA-N
XLogP5.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol?
The IUPAC name of 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol (CID 90920518) is 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol.
What is the SMILES notation for 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol?
The canonical SMILES for 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol is OC1(c2ccc(Cc3cc(Br)ccc3Cl)cc2)CC1(Br)Br.
What is the InChIKey of 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol?
The InChIKey is SEDCKRXXOHPNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br3ClO/c17-13-5-6-14(20)11(8-13)7-10-1-3-12(4-2-10)15(21)9-16(15,18)19/h1-6,8,21H,7,9H2.
What are the key properties of 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol?
2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol has a molecular weight of 495.44 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]cyclopropan-1-ol is sourced from PubChem (CID 90920518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).