(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

C16H17Br3ClNO — CID 98144367

IUPAC(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3cccc(Cl)c3)CC[C@@]1(C(Br)Br)[C@H]2Br
InChIInChI=1S/C16H17Br3ClNO/c1-14(2)15(12(18)19)6-7-16(14,11(15)17)13(22)21-10-5-3-4-9(20)8-10/h3-5,8,11-12H,6-7H2,1-2H3,(H,21,22)/t11-,15+,16+/m1/s1
InChIKeyVSGWWOPDSKISBH-RLCCDNCMSA-N
MW514.48 g/mol
LogP5.96
Rot. Bonds3

About (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 98144367) has the molecular formula C16H17Br3ClNO and a molecular weight of 514.48 g/mol. Its IUPAC name is (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID98144367
Molecular FormulaC16H17Br3ClNO
Molecular Weight514.48 g/mol
Exact Mass510.85
IUPAC Name(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3cccc(Cl)c3)CC[C@@]1(C(Br)Br)[C@H]2Br
InChIInChI=1S/C16H17Br3ClNO/c1-14(2)15(12(18)19)6-7-16(14,11(15)17)13(22)21-10-5-3-4-9(20)8-10/h3-5,8,11-12H,6-7H2,1-2H3,(H,21,22)/t11-,15+,16+/m1/s1
InChIKeyVSGWWOPDSKISBH-RLCCDNCMSA-N
XLogP5.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 98144367) is (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)[C@@]2(C(=O)Nc3cccc(Cl)c3)CC[C@@]1(C(Br)Br)[C@H]2Br.
What is the InChIKey of (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is VSGWWOPDSKISBH-RLCCDNCMSA-N. The full InChI is InChI=1S/C16H17Br3ClNO/c1-14(2)15(12(18)19)6-7-16(14,11(15)17)13(22)21-10-5-3-4-9(20)8-10/h3-5,8,11-12H,6-7H2,1-2H3,(H,21,22)/t11-,15+,16+/m1/s1.
What are the key properties of (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 514.48 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 98144367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).