(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol

C16H13BrF2O2 — CID 104951173

IUPAC(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CC(c2ccc(C(F)F)cc2)Oc2ccc(Br)cc21
InChIInChI=1S/C16H13BrF2O2/c17-11-5-6-14-12(7-11)13(20)8-15(21-14)9-1-3-10(4-2-9)16(18)19/h1-7,13,15-16,20H,8H2/t13-,15?/m0/s1
InChIKeyVLZBEAOPHFLZTF-CFMCSPIPSA-N
MW355.18 g/mol
LogP4.94
Rot. Bonds2

About (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol

(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951173) has the molecular formula C16H13BrF2O2 and a molecular weight of 355.18 g/mol. Its IUPAC name is (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951173
Molecular FormulaC16H13BrF2O2
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CC(c2ccc(C(F)F)cc2)Oc2ccc(Br)cc21
InChIInChI=1S/C16H13BrF2O2/c17-11-5-6-14-12(7-11)13(20)8-15(21-14)9-1-3-10(4-2-9)16(18)19/h1-7,13,15-16,20H,8H2/t13-,15?/m0/s1
InChIKeyVLZBEAOPHFLZTF-CFMCSPIPSA-N
XLogP4.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol (CID 104951173) is (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol is O[C@H]1CC(c2ccc(C(F)F)cc2)Oc2ccc(Br)cc21.
What is the InChIKey of (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is VLZBEAOPHFLZTF-CFMCSPIPSA-N. The full InChI is InChI=1S/C16H13BrF2O2/c17-11-5-6-14-12(7-11)13(20)8-15(21-14)9-1-3-10(4-2-9)16(18)19/h1-7,13,15-16,20H,8H2/t13-,15?/m0/s1.
What are the key properties of (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol?
(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 355.18 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).