(1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

C17H18Br3F2NOS — CID 11947496

IUPAC(1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@]2(C(Br)Br)CC[C@@]1(C(=O)Nc1ccc(SC(F)F)cc1)[C@@H]2Br
InChIInChI=1S/C17H18Br3F2NOS/c1-15(2)16(12(19)20)7-8-17(15,11(16)18)13(24)23-9-3-5-10(6-4-9)25-14(21)22/h3-6,11-12,14H,7-8H2,1-2H3,(H,23,24)/t11-,16-,17+/m1/s1
InChIKeyMVGNVPKHTRSMIC-LQAWEQHXSA-N
MW562.11 g/mol
LogP6.63
Rot. Bonds5

About (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

(1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 11947496) has the molecular formula C17H18Br3F2NOS and a molecular weight of 562.11 g/mol. Its IUPAC name is (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID11947496
Molecular FormulaC17H18Br3F2NOS
Molecular Weight562.11 g/mol
Exact Mass558.86
IUPAC Name(1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@]2(C(Br)Br)CC[C@@]1(C(=O)Nc1ccc(SC(F)F)cc1)[C@@H]2Br
InChIInChI=1S/C17H18Br3F2NOS/c1-15(2)16(12(19)20)7-8-17(15,11(16)18)13(24)23-9-3-5-10(6-4-9)25-14(21)22/h3-6,11-12,14H,7-8H2,1-2H3,(H,23,24)/t11-,16-,17+/m1/s1
InChIKeyMVGNVPKHTRSMIC-LQAWEQHXSA-N
XLogP6.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 11947496) is (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)[C@]2(C(Br)Br)CC[C@@]1(C(=O)Nc1ccc(SC(F)F)cc1)[C@@H]2Br.
What is the InChIKey of (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is MVGNVPKHTRSMIC-LQAWEQHXSA-N. The full InChI is InChI=1S/C17H18Br3F2NOS/c1-15(2)16(12(19)20)7-8-17(15,11(16)18)13(24)23-9-3-5-10(6-4-9)25-14(21)22/h3-6,11-12,14H,7-8H2,1-2H3,(H,23,24)/t11-,16-,17+/m1/s1.
What are the key properties of (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
(1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 562.11 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 11947496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).